Compound Detail

CHEMBL120640

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Cc1n[nH]c(Nc2ccc(C(C)(C)C)cc2)c1C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL120640
Phase	Preclinical
Structure Type	MOL
InChI Key	SVBQOMCLSHWFIT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

254.3

MW (Da)

3.63

ALogP

HBA

HBD

64.5

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966	IC50	5.44	5.44	3600.0	1
Mus musculus CHEMBL375	IC50	5.12	4.815	7600.0	2
Jurkat CHEMBL397	IC50	4.91	4.91	12300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	3600.0	nM	5.44	In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)	9719606
Mus musculus	IC50	=	7600.0	nM	5.12	In vitro inhibitory activity against mouse mixed lymphocyte reaction (MLR)	9719606
Jurkat	IC50	=	12300.0	nM	4.91	In vitro inhibitory activity against Jurkat cell proliferation	9719606
Mus musculus	IC50	=	30600.0	nM	4.51	In vitro inhibitory activity against murine antibody response to T-cell independ...	9719606

PubMed	DOI	Target Context	# Activities
9719606	10.1021/jm981028c	Mus musculus	2
9719606	10.1021/jm981028c	Jurkat	1
9719606	10.1021/jm981028c	Dihydroorotate dehydrogenase (quinone), mitochondrial	1

Data from ChEMBL 36 via Core Engine