Compound Detail

CHEMBL5206049

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COC(=O)C1=CN=c2s/c(=C\c3cn(Cc4ccccc4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C(C)=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5206049
Phase	Preclinical
Structure Type	MOL
InChI Key	BEDANICFXXGTCR-UBMKPUGCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

547.6

MW (Da)

4.22

ALogP

HBA

HBD

82.7

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 3 meas. best 6.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist CHEMBL3430886	Ki	6.38	6.38	420.0	1
Bcl-xL/Bcl-2-like protein 11 CHEMBL3883287	Ki	6.26	6.26	550.0	1
BCL2/BID CHEMBL5169265	Ki	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist	Ki	=	420.0	nM	6.38	Binding affinity to Mcl-1/Bid (unknown origin) assessed as inhibition constant b...	33333396
Bcl-xL/Bcl-2-like protein 11	Ki	=	550.0	nM	6.26	Binding affinity to Bcl-xL/Bim (unknown origin) assessed as inhibition constant ...	33333396
BCL2/BID	Ki	=	1000.0	nM	6.0	Binding affinity to Bcl-2 /Bid (unknown origin) assessed as inhibition constant ...	33333396

PubMed	DOI	Target Context	# Activities
33333396	10.1016/j.ejmech.2020.113038	Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist	1
33333396	10.1016/j.ejmech.2020.113038	Bcl-xL/Bcl-2-like protein 11	1
33333396	10.1016/j.ejmech.2020.113038	BCL2/BID	1

Data from ChEMBL 36 via Core Engine