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Compound Detail

CHEMBL1269532

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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](OC(=O)CN)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1269532
Phase Preclinical
Structure Type MOL
InChI Key YAWANXGADKFCKF-GWLKGNTBSA-N
Parent Compound CHEMBL1269520
Active Moiety CHEMBL1269520
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

541.8
MW (Da)
6.01
ALogP
6
HBA
1
HBD
95.7
PSA (Ų)
0.44
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H52ClNO5
MW 578.23
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 2.87

Activity Summary

IC50 8 meas. best 5.37
Ki 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.37 5.37 4320.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.26 5.245 5500.0 2
A549
CHEMBL392
 IC50 5.26 5.26 5540.0 1
SW-1736
CHEMBL614773
 IC50 5.25 5.25 5620.0 1
8505C
CHEMBL1075387
 IC50 5.24 5.24 5710.0 1
MCF7
CHEMBL387
 IC50 5.24 5.24 5730.0 1
DLD-1
CHEMBL614285
 IC50 5.19 5.19 6420.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 4.7 4.7 19790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 4320.0 nM 5.37 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 5500.0 nM 5.26 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 20932766
A549 IC50 = 5540.0 nM 5.26 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 20932766
SW-1736 IC50 = 5620.0 nM 5.25 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 20932766
8505C IC50 = 5710.0 nM 5.24 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 20932766
MCF7 IC50 = 5730.0 nM 5.24 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 5920.0 nM 5.23 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 20932766
DLD-1 IC50 = 6420.0 nM 5.19 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 20932766
Acetylcholinesterase Ki = 19790.0 nM 4.7 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 24853320

Literature References

PubMed DOI Target Context # Activities
20932766 10.1016/j.bmc.2010.08.054 NON-PROTEIN TARGET 2
20932766 10.1016/j.bmc.2010.08.054 8505C 1
20932766 10.1016/j.bmc.2010.08.054 A2780 1
20932766 10.1016/j.bmc.2010.08.054 A549 1
20932766 10.1016/j.bmc.2010.08.054 DLD-1 1
20932766 10.1016/j.bmc.2010.08.054 MCF7 1
20932766 10.1016/j.bmc.2010.08.054 SW-1736 1
24853320 10.1016/j.bmc.2014.04.046 Acetylcholinesterase 1
24853320 10.1016/j.bmc.2014.04.046 Cholinesterase 1
24853320 10.1016/j.bmc.2014.04.046 Unchecked 1

Data from ChEMBL 36 via Core Engine