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

CHEMBL4794447

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
Cc1cc(OCCCOc2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c3ccc(NCCCc4ccccc4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4794447
Phase Preclinical
Structure Type MOL
InChI Key OSKZDADNYZHVRD-DHUJRADRSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

795.4
MW (Da)
7.70
ALogP
10
HBA
3
HBD
175.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H47ClN4O9S
MW 795.36
Aromatic Rings 4
Heavy Atoms 55
NP-Likeness -1.04

Activity Summary

IC50 7 meas. best 5.2
Ki 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.75 6.355 180.0 2
RPMI-8226
CHEMBL614882
 IC50 5.2 5.2 6340.0 1
HepG2
CHEMBL395
 IC50 5.19 5.19 6420.0 1
Unchecked
CHEMBL612545
 IC50 5.08 5.08 8250.0 1
Jurkat
CHEMBL397
 IC50 4.82 4.82 15050.0 1
PC-3
CHEMBL390
 IC50 4.8 4.8 15840.0 1
MOLT-4
CHEMBL614177
 IC50 4.76 4.76 17380.0 1
NCI-H1299
CHEMBL612255
 IC50 4.68 4.68 20720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 180.0 nM 6.75 Inhibition of 5-FAM-BH3 peptide binding to N-terminal His8-tagged human MCL-1 (2... 32088497
Unchecked Ki = 1100.0 nM 5.96 Inhibition of 5-FAM-BH3 peptide binding to human N-terminal GST-tagged BCL-2 (1 ... 32088497
RPMI-8226 IC50 = 6340.0 nM 5.2 Antiproliferative activity against human RPMI-8226 cells incubated for 72 hrs by... 32088497
HepG2 IC50 = 6420.0 nM 5.19 Antiproliferative activity against human HepG2 cells incubated for 72 hrs by MTT... 32088497
Unchecked IC50 = 8250.0 nM 5.08 Antiproliferative activity against human KM3 cells incubated for 72 hrs by MTT a... 32088497
Jurkat IC50 = 15050.0 nM 4.82 Antiproliferative activity against human Jurkat cells incubated for 72 hrs by MT... 32088497
PC-3 IC50 = 15840.0 nM 4.8 Antiproliferative activity against human PC-3 cells incubated for 72 hrs by MTT ... 32088497
MOLT-4 IC50 = 17380.0 nM 4.76 Antiproliferative activity against human MOLT-4 cells incubated for 72 hrs by MT... 32088497
NCI-H1299 IC50 = 20720.0 nM 4.68 Antiproliferative activity against human NCI-H1299 cells incubated for 72 hrs by... 32088497

Literature References

PubMed DOI Target Context # Activities
32088497 10.1016/j.ejmech.2020.112142 Unchecked 12
32088497 10.1016/j.ejmech.2020.112142 HepG2 12
32088497 10.1016/j.ejmech.2020.112142 Bcl-2-like protein 1 1
32088497 10.1016/j.ejmech.2020.112142 RPMI-8226 1
32088497 10.1016/j.ejmech.2020.112142 Jurkat 1
32088497 10.1016/j.ejmech.2020.112142 MOLT-4 1
32088497 10.1016/j.ejmech.2020.112142 PC-3 1
32088497 10.1016/j.ejmech.2020.112142 NCI-H1299 1

Data from ChEMBL 36 via Core Engine