Compound Detail

CHEMBL98963

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(O)/C=C/C(=O)c1ccc(Cl)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL98963
Phase	Preclinical
Structure Type	MOL
InChI Key	XIZWELOARFUPLO-ONEGZZNKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

245.1

MW (Da)

2.82

ALogP

HBA

HBD

54.4

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kynurenine 3-monooxygenase CHEMBL3457	IC50	6.05	5.515	900.0	2
K562 CHEMBL385	IC50	4.63	4.63	23150.0	1
HeLa CHEMBL399	IC50	4.55	4.55	28300.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.49	4.49	32330.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kynurenine 3-monooxygenase	IC50	=	900.0	nM	6.05	Inhibition of rat brain KYN 3-OHase.	9873646
Kynurenine 3-monooxygenase	IC50	=	10400.0	nM	4.98	Inhibition of rat liver KYN 3-OHase.	9873646
K562	IC50	=	23150.0	nM	4.63	Antiproliferative activity against human K562 cells assessed as inhibition of ce...	21570747
HeLa	IC50	=	28300.0	nM	4.55	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	21570747
NON-PROTEIN TARGET	IC50	=	32330.0	nM	4.49	Antiproliferative activity against human LS 174T cells assessed as inhibition of...	21570747

PubMed	DOI	Target Context	# Activities
9873646	10.1016/s0960-894x(98)00517-4	Kynurenine 3-monooxygenase	2
21570747	10.1016/j.ejmech.2011.04.043	HeLa	1
21570747	10.1016/j.ejmech.2011.04.043	NON-PROTEIN TARGET	1
21570747	10.1016/j.ejmech.2011.04.043	K562	1

Data from ChEMBL 36 via Core Engine