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Compound InformationSONAR 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 11 12 13 14 15 16 17 18 19 20  Next >> [24]
Species: 4932
Condition: LGE1
Replicates: 2
Raw OD Value: r im 0.4870±0.032739
Normalized OD Score: sc h 0.9705±0.003131
Z-Score: -1.0100±0.077885
p-Value: 0.31325
Z-Factor: -2.08289
Fitness Defect: 1.1608
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Lopac
Plate Number and Position:4|A3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.40 Celcius
Date:2005-11-29 YYYY-MM-DD
Plate CH Control (+):0.039325±0.00129
Plate DMSO Control (-):0.48972499999999997±0.01217
Plate Z-Factor:0.9502
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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
SPE01502202 1.0000

active | Cluster 1190 | Additional Members: 4 | Rows returned: 1
SPE01502202 0

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