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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 << Back 1 2 3 4 5 6 Next >> 
Species: 4932
Condition: RGP1
Replicates: 2
Raw OD Value: r im 0.3513±0.000919239
Normalized OD Score: sc h 0.7857±0.00434987
Z-Score: -5.5964±0.188814
p-Value: 0.0000000284532
Z-Factor: 0.164425
Fitness Defect: 17.375
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:19|F3
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.50 Celcius
Date:2008-06-26 YYYY-MM-DD
Plate CH Control (+):0.040175±0.00050
Plate DMSO Control (-):0.4474±0.02367
Plate Z-Factor:0.8426
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DBLink | Rows returned: 161[1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [27]
128086 (4R)-4-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-7,10,13-trimethyl-1,2,3,4,5,6,8,9,11,12,14,1
5,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
130213 (4R)-4-[(3R,5S,7R,10S,12S,13R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-te
tradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
130240 (4R)-4-[(8S,9S,10R,13R,14S,17S)-7-ethyl-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-t
etradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
130241 (4R)-4-[(8S,9S,10R,13R,14S,17S)-3,7-dihydroxy-10,13-dimethyl-7-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-
tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
145883 (4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-te
tradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
146328 (4R)-4-[(3R,5S,7R,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-7,10,13-trimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,
17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

internal high similarity DBLink | Rows returned: 312 3 4 5 6 Next >> 
JFD 01238 0.9091
SPE01500225 0.9091
SPE00270049 0.9091
BTBG 00035 0.9130
LOPAC 00965 0.9130
BTB 12971 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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