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 |
Species: |
4932 |
Condition: |
PPZ1 |
Replicates: |
2 |
Raw OD Value: r im |
0.7779±0.00608112 |
Normalized OD Score: sc h |
1.0166±0.00438836 |
Z-Score: |
0.8353±0.196062 |
p-Value: |
0.408046 |
Z-Factor: |
-2.53308 |
Fitness Defect: |
0.8964 |
Bioactivity Statement: |
Nonactive |
Experimental Conditions | | Library: | Spectrum | Plate Number and Position: | 24|A5 | Drug Concentration: | 50.00 nM | OD Absorbance: | 600 nm | Robot Temperature: | 25.00 Celcius | Date: | 2006-05-17 YYYY-MM-DD | Plate CH Control (+): | 0.0382±0.00217 | Plate DMSO Control (-): | 0.7385249999999999±0.01103 | Plate Z-Factor: | 0.9498 |
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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 | |
active | Cluster 1190 | Additional Members: 4 | Rows returned: 0 | |
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