Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1269533

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
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)[C@H](C)N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1269533
Phase Preclinical
Structure Type MOL
InChI Key RWOWZMJXFUZILF-YZNCKJOXSA-N
Parent Compound CHEMBL1269521
Active Moiety CHEMBL1269521
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

555.8
MW (Da)
6.40
ALogP
6
HBA
1
HBD
95.7
PSA (Ų)
0.41
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 C34H54ClNO5
MW 592.26
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 2.70

Activity Summary

IC50 8 meas. best 5.64
Ki 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.64 5.64 2310.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.46 5.455 3500.0 2
8505C
CHEMBL1075387
 IC50 5.45 5.45 3580.0 1
A549
CHEMBL392
 IC50 5.45 5.45 3520.0 1
DLD-1
CHEMBL614285
 IC50 5.44 5.44 3610.0 1
MCF7
CHEMBL387
 IC50 5.41 5.41 3890.0 1
SW-1736
CHEMBL614773
 IC50 5.4 5.4 3980.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 4.68 4.68 20760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 2310.0 nM 5.64 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 3500.0 nM 5.46 Cytotoxicity against human A253 cells after 96 hrs by SRB assay 20932766
8505C IC50 = 3580.0 nM 5.45 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 20932766
A549 IC50 = 3520.0 nM 5.45 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 20932766
NON-PROTEIN TARGET IC50 = 3520.0 nM 5.45 Cytotoxicity against human Lipo cells after 96 hrs by SRB assay 20932766
DLD-1 IC50 = 3610.0 nM 5.44 Cytotoxicity against human DLD1 cells after 96 hrs by SRB assay 20932766
MCF7 IC50 = 3890.0 nM 5.41 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 20932766
SW-1736 IC50 = 3980.0 nM 5.4 Cytotoxicity against human SW1736 cells after 96 hrs by SRB assay 20932766
Acetylcholinesterase Ki = 20760.0 nM 4.68 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