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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: 588 nonactive | as graph: single | with analogs [1] << Back 551 552 553 554 555 556 557 558 559 560  Next >> [588]
Species: 4932
Condition: PPH21
Replicates: 2
Raw OD Value: r im 0.8004±0.0114551
Normalized OD Score: sc h 0.9834±0.00369351
Z-Score: -0.5945±0.124483
p-Value: 0.553712
Z-Factor: -5.1813
Fitness Defect: 0.5911
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:24|A5
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.20 Celcius
Date:2006-05-16 YYYY-MM-DD
Plate CH Control (+):0.038974999999999996±0.00208
Plate DMSO Control (-):0.791175±0.01646
Plate Z-Factor:0.9286
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DBLink | Rows returned: 422 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
LOPAC 00423 1.0000

active | Cluster 1190 | Additional Members: 4 | Rows returned: 0

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