CHEMGRID MOLECULE CARD
CALCEIN
CALCEIN in ChemGrid: 192 screened assays, 10 with significant responses. Explore chemical identifiers, strain activity and target evidence.
SPE01500763
Explore activity & SONAR
Identity and chemistry
- ChemGrid identifier
- SPE01500763
- Molecular formula
- C30H26N2O13
- CAS registry number
- 1461-15-0
- InChIKey
- XIAYFENBYCWHGY-UHFFFAOYSA-N
- Libraries
- Spectrum, SPECMTS3
- Other recorded names
- 2-(2,7-Bis{[bis(carboxymethyl)amino]methyl}-6-hydroxy-3-oxoxanthen-9-yl)benzoi c acid
Stored SMILES
OC(=O)CN(CC(O)=O)Cc1cc2c(Oc3cc(=O)c(CN(CC(O)=O)CC(O)=O)cc3=C2c2ccccc2C(O)=O)cc1OMatched external records: PubChem 2521
Chemical identifiers and library names are reproduced from ChemGrid records. Missing values are omitted.
Measured chemical–genetic activity
192 measurements across 192 distinct library–species–strain assays; 10 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 |
|---|---|---|---|
| fet3 | SPECMTS3 | 4932 | -22.36 |
| vam3 | SPECMTS3 | 4932 | -6.86 |
| rpn1 | SPECMTS3 | 4932 | -6.43 |
| arl3 | SPECMTS3 | 4932 | -6.30 |
| faa2 | SPECMTS3 | 4932 | -5.65 |
| ypt6 | SPECMTS3 | 4932 | -5.11 |
| ssb2 | SPECMTS3 | 4932 | -4.88 |
| rgp1 | SPECMTS3 | 4932 | -4.45 |
| vph1 | SPECMTS3 | 4932 | -4.26 |
| drs2 | SPECMTS3 | 4932 | -4.15 |
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 |
|---|---|---|
| BRCA1 · Breast cancer type 1 susceptibility protein | ChEMBL | No stored yeast mapping |
| CASP1 · Caspase-1 | ChEMBL | No stored yeast mapping |
| CASP7 · Caspase-7 | ChEMBL | No stored yeast mapping |
| HTT · Huntingtin | ChEMBL | No stored yeast mapping |
| KDM4E · Lysine-specific demethylase 4E | ChEMBL | YJR119C (ortholog_one2many) |
| MAPT · Microtubule-associated protein tau | ChEMBL | No stored yeast mapping |
| MEN1 · Menin/Histone-lysine N-methyltransferase MLL | ChEMBL | No stored yeast mapping |
| Pmp22 · Peripheral myelin protein 22 | ChEMBL | No stored yeast mapping |
| POLK · DNA polymerase kappa | ChEMBL | TRF5 YNL299W (ortholog_many2many); PAP2 YOL115W (ortholog_many2many) |
| TDP1 · Tyrosyl-DNA phosphodiesterase 1 | ChEMBL | TDP1 YBR223C (ortholog_one2one) |
| THRB · Thyroid hormone receptor beta | ChEMBL | No stored yeast mapping |
| USP2 · Ubiquitin carboxyl-terminal hydrolase 2 | ChEMBL | UBP13 YBL067C (ortholog_many2many); UBP9 YER098W (ortholog_many2many) |
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 CALCEIN 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.