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Compound Detail

CHEMBL1271483

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COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1271483
Phase Preclinical
Structure Type MOL
InChI Key RMIVRCBSQPCSCQ-BDANYOJNSA-N
17
Targets
40
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

484.7
MW (Da)
6.50
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C31H48O4
MW 484.72
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 3.05

Activity Summary

IC50 40 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cocaine esterase
CHEMBL3180
 IC50 5.25 5.25 5610.0 1
SW480
CHEMBL612544
 IC50 4.79 4.79 16080.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.71 4.6291 19420.0 11
MCF7
CHEMBL387
 IC50 4.66 4.66 22140.0 3
HCT-116
CHEMBL394
 IC50 4.66 4.66 22100.0 2
Liver carboxylesterase 1
CHEMBL2265
 IC50 4.65 4.65 22360.0 1
NIH3T3
CHEMBL614822
 IC50 4.64 4.64 22810.0 1
ADMET
CHEMBL612558
 IC50 4.64 4.64 22810.0 1
FaDu
CHEMBL612250
 IC50 4.63 4.63 23410.0 2
A549
CHEMBL392
 IC50 4.63 4.63 23500.0 2
HCT-8
CHEMBL613510
 IC50 4.61 4.61 24360.0 2
A-431
CHEMBL614069
 IC50 4.6 4.6 25280.0 1
A2780
CHEMBL614004
 IC50 4.59 4.59 25540.0 2
DLD-1
CHEMBL614285
 IC50 4.58 4.58 26120.0 2
8505C
CHEMBL1075387
 IC50 4.58 4.58 26070.0 3
HT-29
CHEMBL384
 IC50 4.56 4.56 27540.0 2
SW-1736
CHEMBL614773
 IC50 4.46 4.46 34870.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cocaine esterase IC50 = 5610.0 nM 5.25 Inhibition of CE2 in human liver microsomes using fluorescein diacetate as subst... 26900660
SW480 IC50 = 16080.0 nM 4.79 Cytotoxicity against human SW480 cells after 96 hrs by SRB assay 20932766
SW480 IC50 = 16080.0 nM 4.79 Cytotoxicity against human SW480 cells after 96 hrs by sulforhodamine B assay 20884085
NON-PROTEIN TARGET IC50 = 19420.0 nM 4.71 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 19420.0 nM 4.71 Cytotoxicity against human A253 cells after 96 hrs by sulforhodamine B assay 20884085
NON-PROTEIN TARGET IC50 = 19420.0 nM 4.71 Cytotoxicity against human A253 cells by SRB assay 24361520
NON-PROTEIN TARGET IC50 = 20470.0 nM 4.69 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 20470.0 nM 4.69 Cytotoxicity against human Lipo cells after 96 hrs by sulforhodamine B assay 20884085
NON-PROTEIN TARGET IC50 = 20470.0 nM 4.69 Cytotoxicity against human Lipo cells by SRB assay 24361520
HCT-116 IC50 = 22100.0 nM 4.66 Cytotoxicity against human HCT116 cells after 96 hrs by SRB assay 20932766
MCF7 IC50 = 22140.0 nM 4.66 Cytotoxicity against human MCF7 cells by SRB assay 24361520
MCF7 IC50 = 22140.0 nM 4.66 Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine B assay 20884085
HCT-116 IC50 = 22100.0 nM 4.66 Cytotoxicity against human HCT116 cells after 96 hrs by sulforhodamine B assay 20884085
MCF7 IC50 = 22140.0 nM 4.66 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 20932766
Liver carboxylesterase 1 IC50 = 22360.0 nM 4.65 Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) ... 26900660
ADMET IC50 = 22810.0 nM 4.64 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 20932766
NIH3T3 IC50 = 22810.0 nM 4.64 Cytotoxicity against mouse NIH/3T3 cells by SRB assay 24361520
FaDu IC50 = 23410.0 nM 4.63 Cytotoxicity against human FADU cells after 96 hrs by sulforhodamine B assay 20884085
A549 IC50 = 23500.0 nM 4.63 Cytotoxicity against human A549 cells after 96 hrs by sulforhodamine B assay 20884085
A549 IC50 = 23500.0 nM 4.63 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 20932766

Literature References

PubMed DOI Target Context # Activities
24361520 10.1016/j.ejmech.2013.11.024 NON-PROTEIN TARGET 5
22520261 10.1016/j.bmcl.2012.03.081 Hepatitis B virus 3
22520261 10.1016/j.bmcl.2012.03.081 Unchecked 3
20884085 10.1016/j.ejmech.2010.09.028 NON-PROTEIN TARGET 3
20932766 10.1016/j.bmc.2010.08.054 NON-PROTEIN TARGET 3
24268542 10.1016/j.bmc.2013.10.049 J774 2
24361520 10.1016/j.ejmech.2013.11.024 MCF7 2
20932766 10.1016/j.bmc.2010.08.054 MCF7 1
20884085 10.1016/j.ejmech.2010.09.028 DLD-1 1
20884085 10.1016/j.ejmech.2010.09.028 A549 1
26900660 10.1016/j.ejmech.2016.02.020 Unchecked 1
20932766 10.1016/j.bmc.2010.08.054 ADMET 1
20932766 10.1016/j.bmc.2010.08.054 SW480 1
20932766 10.1016/j.bmc.2010.08.054 SW-1736 1
20932766 10.1016/j.bmc.2010.08.054 HCT-8 1
20932766 10.1016/j.bmc.2010.08.054 HCT-116 1
20932766 10.1016/j.bmc.2010.08.054 DLD-1 1
20932766 10.1016/j.bmc.2010.08.054 A549 1
20932766 10.1016/j.bmc.2010.08.054 A-431 1
20932766 10.1016/j.bmc.2010.08.054 A2780 1

Data from ChEMBL 36 via Core Engine