Compound Detail

CHEMBL4868913

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O=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(Cl)c1)cn2CCOc1cccc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4868913
Phase	Preclinical
Structure Type	MOL
InChI Key	GDXJYLGTEXEMFT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

518.0

MW (Da)

8.56

ALogP

HBA

HBD

51.5

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	6.44	6.44	360.0	1
Bcl-2-like protein 1 CHEMBL4625	Ki	5.64	5.64	2300.0	1
Bcl2-associated agonist of cell death CHEMBL3817	Ki	5.49	5.49	3210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	360.0	nM	6.44	Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competit...	34153472
Bcl-2-like protein 1	Ki	=	2300.0	nM	5.64	Binding affinity to Bc1-xL (unknown origin) by fluorescence polarization competi...	34153472
Bcl2-associated agonist of cell death	Ki	=	3210.0	nM	5.49	Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization competit...	34153472

PubMed	DOI	Target Context	# Activities
34153472	10.1016/j.bmcl.2021.128215	Induced myeloid leukemia cell differentiation protein Mcl-1	1
34153472	10.1016/j.bmcl.2021.128215	Bcl2-associated agonist of cell death	1
34153472	10.1016/j.bmcl.2021.128215	Bcl-2-like protein 1	1

Data from ChEMBL 36 via Core Engine