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Compound Detail

CHEMBL4782019

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Cc1cc(OCCOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)NS(=O)(=O)c3ccc(NCCCc4ccccc4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4782019
Phase Preclinical
Structure Type MOL
InChI Key WEPVZQXCMDVWTO-QNGWXLTQSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

785.3
MW (Da)
7.21
ALogP
9
HBA
3
HBD
166.0
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 C41H41ClN4O8S
MW 785.32
Aromatic Rings 5
Heavy Atoms 55
NP-Likeness -1.06

Activity Summary

IC50 7 meas. best 5.13
Ki 2 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.57 6.17 270.0 2
Unchecked
CHEMBL612545
 IC50 5.13 5.13 7460.0 1
RPMI-8226
CHEMBL614882
 IC50 5.12 5.12 7610.0 1
HepG2
CHEMBL395
 IC50 4.93 4.93 11730.0 1
NCI-H1299
CHEMBL612255
 IC50 4.89 4.89 12940.0 1
Jurkat
CHEMBL397
 IC50 4.88 4.88 13040.0 1
MOLT-4
CHEMBL614177
 IC50 4.86 4.86 13920.0 1
PC-3
CHEMBL390
 IC50 4.84 4.84 14300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 270.0 nM 6.57 Inhibition of 5-FAM-BH3 peptide binding to N-terminal His8-tagged human MCL-1 (2... 32088497
Unchecked Ki = 1700.0 nM 5.77 Inhibition of 5-FAM-BH3 peptide binding to human N-terminal GST-tagged BCL-2 (1 ... 32088497
Unchecked IC50 = 7460.0 nM 5.13 Antiproliferative activity against human KM3 cells incubated for 72 hrs by MTT a... 32088497
RPMI-8226 IC50 = 7610.0 nM 5.12 Antiproliferative activity against human RPMI-8226 cells incubated for 72 hrs by... 32088497
HepG2 IC50 = 11730.0 nM 4.93 Antiproliferative activity against human HepG2 cells incubated for 72 hrs by MTT... 32088497
NCI-H1299 IC50 = 12940.0 nM 4.89 Antiproliferative activity against human NCI-H1299 cells incubated for 72 hrs by... 32088497
Jurkat IC50 = 13040.0 nM 4.88 Antiproliferative activity against human Jurkat cells incubated for 72 hrs by MT... 32088497
MOLT-4 IC50 = 13920.0 nM 4.86 Antiproliferative activity against human MOLT-4 cells incubated for 72 hrs by MT... 32088497
PC-3 IC50 = 14300.0 nM 4.84 Antiproliferative activity against human PC-3 cells incubated for 72 hrs by MTT ... 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 10
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