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Compound InformationSONAR 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 Failures3
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: SPE01501139
Replicates: 2
Raw OD Value: r im 0.5905±0.00657609
Normalized OD Score: sc h 0.8764±0.0096884
Z-Score: -5.7603±0.785147
p-Value: 0.0000000970984
Z-Factor: 0.173074
Fitness Defect: 16.1475
Bioactivity Statement: Active
Experimental Conditions
Library:SpectrumTMP
Plate Number and Position:2|H8
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:0.00 Celcius
Date:2007-01-10 YYYY-MM-DD
Plate CH Control (+):0.039975±0.00232
Plate DMSO Control (-):0.676625±0.01879
Plate Z-Factor:0.9039
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DBLink | Rows returned: 42<< Back 1 2 3 4 5 6 7
6476563 (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-3,6,9,18,24-pentakis(2-methylpropyl)-21-propan-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
6476564 (3R,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
6603775 (3S,6S,9S,12S,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1S,2S)-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
6604816 (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
6610296 (12R)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-t
etrakis(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
6711153 (6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-1,4,7,10,12,15,1
9,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-dipropan-2-yl-1,4,7,10,13,16,19,22,25,28,31-u
ndecazacyclotritriacontane-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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