CHEMGRID MOLECULE CARD
CAFFEINE
CAFFEINE in ChemGrid: 205 screened assays, 1 with significant responses. Explore chemical identifiers, strain activity and target evidence.
SPE01500155
Explore activity & SONAR
Identity and chemistry
- ChemGrid identifier
- SPE01500155
- Molecular formula
- C8H10N4O2
- InChIKey
- RYYVLZVUVIJVGH-UHFFFAOYSA-N
- Libraries
- Spectrum, SPECMTS3, Spectrum_ED
- Other recorded names
- Caffeine
Stored SMILES
Cn1cnc2N(C)C(=O)N(C)C(=O)c12Matched external records: PubChem 2519
Chemical identifiers and library names are reproduced from ChemGrid records. Missing values are omitted.
Measured chemical–genetic activity
205 measurements across 205 distinct library–species–strain assays; 1 assays have at least one significant response (|Z| ≥ 4, p ≤ 0.001, excluding flagged outliers).
Responses are indirect screening phenotypes. They do not establish that a strain gene is a direct molecular target. Strains and timepoints are retained as recorded; these counts are not counts of unique ORFs.
| Strain | Library | Species identifier | Z-score |
|---|---|---|---|
| rsa3 | SPECMTS3 | 4932 | -4.71 |
Spectrum compound-combination identifiers are excluded from this short table. The interactive profile retains the full measurements.
Recorded target evidence and yeast matches
Source annotations are shown separately from SONAR hypotheses. Evidence type and identity matching can vary; consult the linked source and interactive evidence panel.
| Target | Source | Yeast ORF / orthologue |
|---|---|---|
| ACHE · Acetylcholinesterase | ChEMBL | No stored yeast mapping |
| ADORA2A · Adenosine receptor A2a | ChEMBL | No stored yeast mapping |
| CBX1 · Chromobox protein homolog 1 | ChEMBL | No stored yeast mapping |
| Chrm1 · Muscarinic acetylcholine receptor M1 | ChEMBL | No stored yeast mapping |
| CNR1 · Cannabinoid receptor 1 | ChEMBL | No stored yeast mapping |
| EHMT2 · Histone-lysine N-methyltransferase EHMT2 | ChEMBL | SET2 YJL168C (ortholog_many2many) |
| GMNN · Geminin | ChEMBL | No stored yeast mapping |
| lef · Lethal factor | ChEMBL | No stored yeast mapping |
| POLK · DNA polymerase kappa | ChEMBL | TRF5 YNL299W (ortholog_many2many); PAP2 YOL115W (ortholog_many2many) |
| SIRT3 · NAD-dependent protein deacetylase sirtuin-3, mitochondrial | ChEMBL | No stored yeast mapping |
| ACHE · Acetylcholinesterase | ChEMBL analogue | No stored yeast mapping |
| Adora1 · Adenosine receptor A1 | ChEMBL analogue | No stored yeast mapping |
| ADORA2A · Adenosine receptor A2a | ChEMBL analogue | No stored yeast mapping |
| Adora2b · Adenosine A2 receptor | ChEMBL analogue | No stored yeast mapping |
| ARSA · Arylsulfatase A | ChEMBL analogue | No stored yeast mapping |
| BLM · RecQ-like DNA helicase BLM | ChEMBL analogue | SGS1 YMR190C (ortholog_one2one) |
| CBX1 · Chromobox protein homolog 1 | ChEMBL analogue | No stored yeast mapping |
| Chrm1 · Muscarinic acetylcholine receptor M1 | ChEMBL analogue | No stored yeast mapping |
| CNR1 · Cannabinoid receptor 1 | ChEMBL analogue | No stored yeast mapping |
| EHMT2 · Histone-lysine N-methyltransferase EHMT2 | ChEMBL analogue | SET2 YJL168C (ortholog_many2many) |
| GMNN · Geminin | ChEMBL analogue | No stored yeast mapping |
| lef · Lethal factor | ChEMBL analogue | No stored yeast mapping |
| LMNA · Prelamin-A/C | ChEMBL analogue | No stored yeast mapping |
| MAPK1 · Mitogen-activated protein kinase 1 | ChEMBL analogue | SLT2 YHR030C (ortholog_many2many); YKL161C (ortholog_many2many) |
| MAPT · Microtubule-associated protein tau | ChEMBL analogue | No stored yeast mapping |
| nfo · Endonuclease 4 | ChEMBL analogue | No stored yeast mapping |
| pfk · ATP-dependent 6-phosphofructokinase | ChEMBL analogue | No stored yeast mapping |
| PIN1 · Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | ChEMBL analogue | ESS1 YJR017C (ortholog_one2one) |
| PMP22 · Peripheral myelin protein 22 | ChEMBL analogue | No stored yeast mapping |
| POLK · DNA polymerase kappa | ChEMBL analogue | TRF5 YNL299W (ortholog_many2many); PAP2 YOL115W (ortholog_many2many) |
First 30 of 34 target records; open the interactive profile for further evidence.
Structural activity predictions and SONAR
Stored structural activity predictions are available in the interactive profile, with assay-specific cutoffs and applicability-domain assessments.
SONAR ranks candidate targets through genetic and physical interaction evidence. Structural SONAR uses predicted strain responses; measured SONAR uses experimental responses. These are experimental hypotheses, not confirmed binding targets. Outside-domain predictions are treated as unknown.
Open the complete CAFFEINE research profile →Sources and provenance
Screening measurements: ChemGrid chemical-genetic datasets. Wildenhain et al., Cell Systems (2015). Target annotations: sources named in the evidence table. Structure and library metadata: stored ChemGrid catalogue records.
Card snapshot: 2026-11-02. Linked interactive views may contain newer data.