| Compound Information | SONAR Target prediction |
| Name: | Ciclosporin |
| Unique Identifier: | LOPAC 00423 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C62H111N11O12 |
| Molecular Weight: | 1090.73 g/mol |
| X log p: | (online calculus) |
| Lipinksi Failures | |
| TPSA | |
| Hydrogen Bond Donor Count: | |
| Hydrogen Bond Acceptors Count: | |
| Rotatable Bond Count: | |
| Canonical Smiles: | CCC1NC(=O)C(C(O)C(C)CC=CC)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O) C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C )C)N(C)C(=O)CN(C)C1=O)C(C)C |
| Class: | Phosphorylation |
| Action: | Inhibitor |
| Selectivity: | Calcineurin phosphatase |
| 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: 24 nonactive as graph: single | with analogs | [1] << Back 21 22 23 24 Next >> [24] |
| Species: | 4932 |
| Condition: | WHI3 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.7032±0.0575585 |
| Normalized OD Score: sc h | 0.9549±0.0218694 |
| Z-Score: | -1.6489±0.387622 |
| p-Value: | 0.111836 |
| Z-Factor: | -24.7797 |
| Fitness Defect: | 2.1907 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 42 | 1 2 3 4 5 6 7 Next >> |
| 2909 | 30-ethyl-33-(1-hydroxy-2-methyl-hex-4-enyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-meth ylpropyl)-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 |
| 171409 | (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-1,4,7,10,12,1 5,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-dipropan-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 |
| 5280754 | 30-ethyl-33-[(E)-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-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,1 7,20,23,26,29,32-undecone |
| 5284373 | (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-1,4,7,10,12 ,15,19,25,28-nonamethyl-6,9,18,24-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 |
| 5287812 | (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-27-(hydroxymethyl)-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-1,4 ,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone |
| 5287814 | (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-1,4,7,10,12 ,15,19,25,28-nonamethyl-24-[(2R)-2-methylbutyl]-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 |
| internal high similarity DBLink | Rows returned: 1 |
| SPE01502202 | 1.0000 |
| active | Cluster 1190 | Additional Members: 4 | Rows returned: 1 |
| SPE01502202 | 0 |
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