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Compound Detail

CHEMBL2151610

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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(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2151610
Phase Preclinical
Structure Type MOL
InChI Key QQVLKKGLVXANOK-NLXZVWKGSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

497.7
MW (Da)
6.97
ALogP
5
HBA
1
HBD
76.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H47NO4
MW 497.72
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 2.83

Activity Summary

IC50 9 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.21 5.21 6180.0 1
DLD-1
CHEMBL614285
 IC50 4.98 4.98 10460.0 1
SW-1736
CHEMBL614773
 IC50 4.89 4.89 13000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.87 4.7767 13560.0 3
MCF7
CHEMBL387
 IC50 4.8 4.8 15950.0 1
8505C
CHEMBL1075387
 IC50 4.76 4.76 17180.0 1
A549
CHEMBL392
 IC50 4.76 4.76 17400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 6180.0 nM 5.21 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 21959232
DLD-1 IC50 = 10460.0 nM 4.98 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 21959232
SW-1736 IC50 = 13000.0 nM 4.89 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 21959232
NON-PROTEIN TARGET IC50 = 13560.0 nM 4.87 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 21959232
MCF7 IC50 = 15950.0 nM 4.8 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 21959232
A549 IC50 = 17400.0 nM 4.76 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 21959232
8505C IC50 = 17180.0 nM 4.76 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 21959232
NON-PROTEIN TARGET IC50 = 18340.0 nM 4.74 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 21959232
NON-PROTEIN TARGET IC50 = 18930.0 nM 4.72 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 21959232

Literature References

PubMed DOI Target Context # Activities
21959232 10.1016/j.ejmech.2011.08.038 NON-PROTEIN TARGET 3
21959232 10.1016/j.ejmech.2011.08.038 A549 3
21959232 10.1016/j.ejmech.2011.08.038 DLD-1 1
21959232 10.1016/j.ejmech.2011.08.038 MCF7 1
21959232 10.1016/j.ejmech.2011.08.038 SW-1736 1
21959232 10.1016/j.ejmech.2011.08.038 8505C 1
21959232 10.1016/j.ejmech.2011.08.038 A2780 1

Data from ChEMBL 36 via Core Engine