| Compound Information | SONAR Target prediction |
| Name: | CYCLOSPORINE |
| Unique Identifier: | SPE01502202 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C62H111N11O12 |
| Molecular Weight: | 1090.73 g/mol |
| X log p: | 4.12 (online calculus) |
| Lipinksi Failures | 3 |
| TPSA | |
| Hydrogen Bond Donor Count: | 5 |
| Hydrogen Bond Acceptors Count: | 12 |
| Rotatable Bond Count: | 12 |
| Canonical Smiles: | CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C( =O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C) C)C(=O)N(C)C(C(C)C)C(=O)N1(C) |
| Class: | macrolide |
| Source: | Tolypocladium inflatum |
| Reference: | Helv Chim Acta 60: 1568 (1977) |
| Therapeutics: | immunosuppressant |
| Generic_name: | Cyclosporine |
| Chemical_iupac_name: | Cyclosporine |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA449167 |
| Drugbank_id: | BIOD00003 |
| Logp: | 4.293 |
| Cas_registry_number: | 59865-13-3 |
| Drug_category: | Immunmodulatory Agents; Immunosupressants |
| Indication: | For treatment of transplant rejection, rheumatoid arthritis, severe psoriasis |
| Pharmacology: | Used in immunosuppression for prophylactic treatment of organ transplants, cyclosporine exerts specific and reversible inhibition of immunocompetent lymphocytes in the G0-or G1-phase of the cell cycle. T-lymphocytes are preferentially inhibited. The T1-helper cell is the main target, although the T1-suppressor cell may also be suppressed. Sandimmune (cyclosporine) also inhibits lymphokine production and release including interleukin-2. |
| Mechanism_of_action: | Cyclosporine binds to cyclophillin. The complex then inhibits calcineurin which is normally responsible for activating transcription of interleukin 2. Cyclosporine also inhibits lymphokine production and ineterluekin relase. |
| Organisms_affected: | Humans and other mammals |
| Found: 28 active | as graph: single | with analogs | [1] << Back 11 12 13 14 15 16 17 18 19 20 Next >> [28] |
| Species: | 4932 |
| Condition: | PEP5 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.2831±0.0306177 |
| Normalized OD Score: sc h | 0.4037±0.0411013 |
| Z-Score: | -33.0355±1.54593 |
| p-Value: | 0 |
| Z-Factor: | 0.678687 |
| Fitness Defect: | INF |
| Bioactivity Statement: | Active |
| ps |
| DBLink | Rows returned: 42 | << Back 1 2 3 4 5 6 7 Next >> |
| 6450331 | (3S,6S,9S,12S,15R,18S,21S,24S,30S,33R)-33-[(E)-1-hydroxy-2-methyl-hex-4-enyl]-1,4,7,10,12,15,19,25,28,30 -decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-dipropan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecaza cyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone |
| 6473876 | (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-[(2S)-butan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-he x-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-dipropan-2-yl-1,4,7,10,13, 16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone |
| 6475296 | (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-1,4,7,10,12,15,19,25 ,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-dipropan-2-yl-30-propyl-1,4,7,10,13,16,19,22,25,2 8,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone |
| 6475297 | (3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-12-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-en yl]-1,4,7,10,15,19,25,28-octamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-dipropan-2-yl-1,4,7,10,13,16 ,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone |
| 6475298 | (3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-1,4,7,10,12,15, 19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tripropan-2-yl-1,4,7,10,13,16,19,22,25,28,31-und ecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone |
| 6475299 | (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-1,4,7,10,12,15,19,25 ,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tripropan-2-yl-1,4,7,10,13,16,19,22,25,28,3 1-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone |
| internal high similarity DBLink | Rows returned: 1 |
| LOPAC 00423 | 1.0000 |
| active | Cluster 1190 | Additional Members: 4 | Rows returned: 0 |
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