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Compound Detail

CHEMBL1271536

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CCOC(=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 CHEMBL1271536
Phase Preclinical
Structure Type MOL
InChI Key WSQMWXPELJPVCY-XWEVEMRCSA-N
16
Targets
18
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

498.8
MW (Da)
6.89
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H50O4
MW 498.75
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 2.83

Activity Summary

IC50 18 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cocaine esterase
CHEMBL3180
 IC50 5.24 5.24 5700.0 1
SW-1736
CHEMBL614773
 IC50 4.87 4.87 13370.0 1
MCF7
CHEMBL387
 IC50 4.73 4.73 18610.0 1
SW480
CHEMBL612544
 IC50 4.72 4.72 19100.0 1
HCT-116
CHEMBL394
 IC50 4.67 4.67 21580.0 1
HT-29
CHEMBL384
 IC50 4.66 4.66 22140.0 1
A549
CHEMBL392
 IC50 4.64 4.64 22740.0 1
ADMET
CHEMBL612558
 IC50 4.63 4.63 23660.0 1
A-431
CHEMBL614069
 IC50 4.63 4.63 23450.0 1
FaDu
CHEMBL612250
 IC50 4.62 4.62 23760.0 1
8505C
CHEMBL1075387
 IC50 4.61 4.61 24580.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.6 4.5867 25040.0 3
Liver carboxylesterase 1
CHEMBL2265
 IC50 4.58 4.58 26260.0 1
A2780
CHEMBL614004
 IC50 4.57 4.57 26960.0 1
DLD-1
CHEMBL614285
 IC50 4.55 4.55 28140.0 1
HCT-8
CHEMBL613510
 IC50 4.36 4.36 43420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cocaine esterase IC50 = 5700.0 nM 5.24 Inhibition of CE2 in human liver microsomes using fluorescein diacetate as subst... 26900660
SW-1736 IC50 = 13370.0 nM 4.87 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 20932766
MCF7 IC50 = 18610.0 nM 4.73 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 20932766
SW480 IC50 = 19100.0 nM 4.72 Cytotoxicity against human SW480 cells after 96 hrs by SRB assay 20932766
HCT-116 IC50 = 21580.0 nM 4.67 Cytotoxicity against human HCT116 cells after 96 hrs by SRB assay 20932766
HT-29 IC50 = 22140.0 nM 4.66 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 20932766
A549 IC50 = 22740.0 nM 4.64 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 20932766
A-431 IC50 = 23450.0 nM 4.63 Cytotoxicity against human A431 cells after 96 hrs by SRB assay 20932766
ADMET IC50 = 23660.0 nM 4.63 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 20932766
FaDu IC50 = 23760.0 nM 4.62 Cytotoxicity against human FADU cells after 96 hrs by SRB assay 20932766
8505C IC50 = 24580.0 nM 4.61 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 25230.0 nM 4.6 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 25040.0 nM 4.6 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 20932766
Liver carboxylesterase 1 IC50 = 26260.0 nM 4.58 Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) ... 26900660
A2780 IC50 = 26960.0 nM 4.57 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 27660.0 nM 4.56 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 20932766
DLD-1 IC50 = 28140.0 nM 4.55 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 20932766
HCT-8 IC50 = 43420.0 nM 4.36 Cytotoxicity against human HCT8 cells after 96 hrs by SRB assay 20932766

Literature References

PubMed DOI Target Context # Activities
20932766 10.1016/j.bmc.2010.08.054 NON-PROTEIN TARGET 3
20932766 10.1016/j.bmc.2010.08.054 HCT-8 1
26900660 10.1016/j.ejmech.2016.02.020 Unchecked 1
26900660 10.1016/j.ejmech.2016.02.020 Liver carboxylesterase 1 1
26900660 10.1016/j.ejmech.2016.02.020 Cocaine esterase 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 MCF7 1
20932766 10.1016/j.bmc.2010.08.054 HT-29 1
20932766 10.1016/j.bmc.2010.08.054 HCT-116 1
20932766 10.1016/j.bmc.2010.08.054 FaDu 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
20932766 10.1016/j.bmc.2010.08.054 8505C 1

Data from ChEMBL 36 via Core Engine