Compound Detail

CHEMBL4860820

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O=C(O)c1ccc(Cl)cc1-c1cccc2c1ccn2CCCOc1cccc2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4860820
Phase	Preclinical
Structure Type	MOL
InChI Key	KGDQVKRMGYAUAI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.9

MW (Da)

7.28

ALogP

HBA

HBD

51.5

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	Ki	6.66	6.66	220.0	1
Bcl2-associated agonist of cell death CHEMBL3817	Ki	6.31	6.31	490.0	1
Bcl-2-like protein 1 CHEMBL4625	Ki	5.64	5.64	2300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1	Ki	=	220.0	nM	6.66	Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competit...	34153472
Bcl2-associated agonist of cell death	Ki	=	490.0	nM	6.31	Binding affinity to Bcl-2 (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

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