Home | Screening data | Screen comparisons | Search for compounds | Structure search

Compound InformationSONAR Target prediction
Name:

CHOLIC ACID, METHYL ESTER

Unique Identifier:SPE01500904
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:381.272 g/mol
X log p:-0.698  (online calculus)
Lipinksi Failures0
TPSA26.3
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:5
Canonical Smiles:COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
Class:sterol
Source:acid as primary bile constituent

Found: 205 nonactive as graph: single | with analogs [1] << Back 121 122 123 124 125 126 127 128 129 130  Next >> [205]
Species: 4932
Condition: ELF1
Replicates: 2
Raw OD Value: r im 0.7130±0.00869741
Normalized OD Score: sc h 1.0333±0.00341968
Z-Score: 1.3665±0.151268
p-Value: 0.174242
Z-Factor: -1.53908
Fitness Defect: 1.7473
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:16|B9
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:24.50 Celcius
Date:2008-07-11 YYYY-MM-DD
Plate CH Control (+):0.04235±0.00094
Plate DMSO Control (-):0.685825±0.02188
Plate Z-Factor:0.8545
png
ps
pdf

DBLink | Rows returned: 15<< Back 1 2 3 Next >> 
632808 methyl
4-(7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]p
henanthren-17-yl)pentanoate
632846 methyl
4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenant
hren-17-yl)pentanoate
634377 methyl
6-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenant
hren-17-yl)-2-methyl-heptanoate
637626 methyl
(4S)-4-[(3S,5R,7S,8R,9S,10S,12S,13R,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,1
5,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
2738132 methyl
4-[(3R,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-tetradecah
ydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
3444423 methyl
3-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phe
nanthren-17-yl)butanoate

internal high similarity DBLink | Rows returned: 101 2 Next >> 
BTB 14975 0.9118
JFD 02358 0.9118
BTBG 00226 0.9118
JFD 02357 0.9118
JFD 01004 0.9118
JFD 01973 0.9677

active | Cluster 10691 | Additional Members: 8 | Rows returned: 0
Service provided by the Mike Tyers Laboratory