Compound Detail

CHEMBL448740

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CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL448740
Phase	Preclinical
Structure Type	MOL
InChI Key	NBMKOQKSMOMHKB-PSXMRANNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

845.5

MW (Da)

8.68

ALogP

HBA

HBD

128.1

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 9.22

Ki 1 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	9.22	8.4267	0.6	3
Bcl2-associated agonist of cell death CHEMBL3817	Ki	8.85	8.85	1.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	0.6	nM	9.22	Cytotoxicity against IL3-dependent mouse FL5.12 cells overexpressing human Bcl2 ...	18841882
NON-PROTEIN TARGET	EC50	=	0.9	nM	9.05	Cytotoxicity against IL3-dependent mouse FL5.12 cells overexpressing human Bcl-X...	18841882
Bcl2-associated agonist of cell death	Ki	=	1.4	nM	8.85	Displacement of fluorescein labeled BAD peptide from Bcl-XL by fluorescence pola...	18841882
NON-PROTEIN TARGET	EC50	=	98.0	nM	7.01	Cytotoxicity against human NCI-H146 cells assessed as cell viability after 48 hr...	18841882

PubMed	DOI	Target Context	# Activities
18841882	10.1021/jm800669s	NON-PROTEIN TARGET	3
18841882	10.1021/jm800669s	Bcl2-associated agonist of cell death	1
18841882	10.1021/jm800669s	Apoptosis regulator Bcl-2	1

Data from ChEMBL 36 via Core Engine