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Compound InformationSONAR Target prediction
Name:

CHENODIOL

Unique Identifier:SPE01500837
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:353.262 g/mol
X log p:-0.613  (online calculus)
Lipinksi Failures0
TPSA17.07
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:4
Rotatable Bond Count:4
Canonical Smiles:CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
Class:sterol
Source:human bile
Reference:Helv Chim Acta 43: 1595 (1960)
Therapeutics:anticholithogenic, antilipemic agent
Generic_name:CHOLIC ACID
Chemical_iupac_name:CHOLIC ACID
Drug_type:Experimental
Kegg_compound_id:C00695
Drugbank_id:EXPT00906
Logp:2.818
Cas_registry_number:81-25-4
Drug_category:Estrogen-Related Receptor Gamma inhibitor
Organisms_affected:-1

Found: 6 active | as graph: single | with analogs 2 3 4 5 6 Next >> 
Species: 4932
Condition: MKK1
Replicates: 2
Raw OD Value: r im 0.7035±0.10253
Normalized OD Score: sc h 0.8488±0.0400371
Z-Score: -4.3517±1.38349
p-Value: 0.000371298
Z-Factor: -0.357984
Fitness Defect: 7.8985
Bioactivity Statement: Active
Experimental Conditions
Library:Spectrum_ED
Plate Number and Position:2|E9
Drug Concentration:50.00 nM
OD Absorbance:595 nm
Robot Temperature:30.00 Celcius
Date:2010-08-10 YYYY-MM-DD
Plate CH Control (+):0.09625±0.00864
Plate DMSO Control (-):0.9724999999999999±0.02659
Plate Z-Factor:0.8360
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DBLink | Rows returned: 161[1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [27]
5283887 (4R)-4-[(3R,5R,8S,9S,10S,11R,13R,14S,15R,17R)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14
,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
5283888 (4R)-4-[(3R,5R,8S,9S,10S,11S,13R,14S,15R,17R)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14
,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
5283905 (4R)-4-[(3R,5S,7R,8S,9S,10R,12S,13R,14S,17R)-3,7,12-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,
8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
5284008 (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15
,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
5284009 (4R)-4-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,1
2,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
5284010 (4R)-4-[(3R,5R,8S,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11
,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

internal high similarity DBLink | Rows returned: 31<< Back 1 2 3 4 5 6 Next >> 
BTB 12974 0.9524
BTB 12979 0.9524
BTB 13005 0.9524
BTB 14959 0.9524
BTB 14973 0.9524
BTB 14981 0.9524

active | Cluster 2228 | Additional Members: 18 | Rows returned: 6
SPE00270051 0.451219512195122
SPE01500835 0.309859154929578
SPE01500605 0.3
Prest256 0.3
SPE01500906 0
Prest88 0

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