Compound Detail

CHEMBL375841

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COC1(Cc2ccc(Cl)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL375841
Phase	Preclinical
Structure Type	MOL
InChI Key	DQHWJPZEYONOKC-WJOKGBTCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

766.4

MW (Da)

7.12

ALogP

HBA

HBD

134.1

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.4

Ki 2 meas. best 9.05

IC50 1 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bcl-2-like protein 1 CHEMBL4625	Ki	9.05	9.05	0.9	1
Apoptosis regulator Bcl-2 CHEMBL4860	Ki	8.57	8.57	2.7	1
Bcl-2-like protein 1 CHEMBL4625	IC50	6.7	6.7	200.0	1
Bcl-2-like protein 1 CHEMBL4625	EC50	6.4	6.4	400.0	1
Apoptosis regulator Bcl-2 CHEMBL4860	EC50	6.3	6.3	500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bcl-2-like protein 1	Ki	=	0.9	nM	9.05	Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization ass...	17256834
Apoptosis regulator Bcl-2	Ki	=	2.7	nM	8.57	Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay	17256834
Bcl-2-like protein 1	IC50	=	200.0	nM	6.7	Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human ...	17256834
Bcl-2-like protein 1	EC50	=	400.0	nM	6.4	Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressin...	17256834
Apoptosis regulator Bcl-2	EC50	=	500.0	nM	6.3	Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing ...	17256834

PubMed	DOI	Target Context	# Activities
17256834	10.1021/jm061152t	Bcl-2-like protein 1	3
17256834	10.1021/jm061152t	Apoptosis regulator Bcl-2	2

Data from ChEMBL 36 via Core Engine