Compound Detail

CHEMBL4869263

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4869263
Phase	Preclinical
Structure Type	MOL
InChI Key	FSRDMRFHWXOZJZ-YWQBUFDDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

570.7

MW (Da)

3.61

ALogP

HBA

HBD

128.7

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear factor NF-kappa-B complex CHEMBL2094258	IC50	7.3	7.3	50.0	1
RPMI-8226 CHEMBL614882	IC50	6.66	6.065	217.0	2
Unchecked CHEMBL612545	IC50	6.49	6.49	322.0	1
MM1.S CHEMBL4296471	IC50	6.43	6.43	370.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nuclear factor NF-kappa-B complex	IC50	=	50.0	nM	7.3	Inhibition of TNF-alpha stimulated NF-KappaB in human HEK293 cells transfected w...	34445874
RPMI-8226	IC50	=	217.0	nM	6.66	Antiproliferative activity against human RPMI 8226 cells assessed as reduction i...	34445874
Unchecked	IC50	=	322.0	nM	6.49	Antiproliferative activity against human MM1.R cells assessed as reduction in ce...	34445874
MM1.S	IC50	=	370.0	nM	6.43	Antiproliferative activity against human MM1.S cells assessed as reduction in ce...	34445874
RPMI-8226	IC50	=	3420.0	nM	5.47	Antiproliferative activity against human RPMI-8226 cells cultured as 3D-spheroid...	34445874

PubMed	DOI	Target Context	# Activities
34445874	10.1021/acs.jnatprod.1c00446	RPMI-8226	2
34445874	10.1021/acs.jnatprod.1c00446	Unchecked	1
34445874	10.1021/acs.jnatprod.1c00446	MM1.S	1
34445874	10.1021/acs.jnatprod.1c00446	Nuclear factor NF-kappa-B complex	1

Data from ChEMBL 36 via Core Engine