Compound Detail

CHEMBL4794595

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Cc1cc(OCCCCOc2ccc(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	CHEMBL4794595
Phase	Preclinical
Structure Type	MOL
InChI Key	YUKHBUMJJKENGP-BHVANESWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

809.4

MW (Da)

8.09

ALogP

HBA

HBD

175.2

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.07

Ki 2 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.58	6.25	260.0	2
RPMI-8226 CHEMBL614882	IC50	5.07	5.07	8610.0	1
PC-3 CHEMBL390	IC50	5.01	5.01	9710.0	1
Unchecked CHEMBL612545	IC50	5.01	5.01	9700.0	1
HepG2 CHEMBL395	IC50	4.96	4.96	10980.0	1
MOLT-4 CHEMBL614177	IC50	4.71	4.71	19660.0	1
Jurkat CHEMBL397	IC50	4.67	4.67	21190.0	1
NCI-H1299 CHEMBL612255	IC50	4.64	4.64	22930.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	260.0	nM	6.58	Inhibition of 5-FAM-BH3 peptide binding to N-terminal His8-tagged human MCL-1 (2...	32088497
Unchecked	Ki	=	1200.0	nM	5.92	Inhibition of 5-FAM-BH3 peptide binding to human N-terminal GST-tagged BCL-2 (1 ...	32088497
RPMI-8226	IC50	=	8610.0	nM	5.07	Antiproliferative activity against human RPMI-8226 cells incubated for 72 hrs by...	32088497
Unchecked	IC50	=	9700.0	nM	5.01	Antiproliferative activity against human KM3 cells incubated for 72 hrs by MTT a...	32088497
PC-3	IC50	=	9710.0	nM	5.01	Antiproliferative activity against human PC-3 cells incubated for 72 hrs by MTT ...	32088497
HepG2	IC50	=	10980.0	nM	4.96	Antiproliferative activity against human HepG2 cells incubated for 72 hrs by MTT...	32088497
MOLT-4	IC50	=	19660.0	nM	4.71	Antiproliferative activity against human MOLT-4 cells incubated for 72 hrs by MT...	32088497
Jurkat	IC50	=	21190.0	nM	4.67	Antiproliferative activity against human Jurkat cells incubated for 72 hrs by MT...	32088497
NCI-H1299	IC50	=	22930.0	nM	4.64	Antiproliferative activity against human NCI-H1299 cells incubated for 72 hrs by...	32088497

PubMed	DOI	Target Context	# Activities
32088497	10.1016/j.ejmech.2020.112142	Unchecked	3
32088497	10.1016/j.ejmech.2020.112142	Bcl-2-like protein 1	1
32088497	10.1016/j.ejmech.2020.112142	HepG2	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