Compound Detail

CHEMBL2385512

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Cc1cc(Oc2ccccc2)c(C(C)C)cc1-c1cc(C(=O)O)c2cc(F)ccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2385512
Phase	Preclinical
Structure Type	MOL
InChI Key	KOLKCHJGWGJCTG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.5

MW (Da)

6.96

ALogP

HBA

HBD

59.4

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.72

IC50 1 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dihydroorotate dehydrogenase (quinone), mitochondrial CHEMBL1966	IC50	9.0	9.0	1.0	1
Vesicular stomatitis virus CHEMBL613739	EC50	8.72	8.72	1.9	1
Influenza A virus CHEMBL613740	EC50	7.39	7.39	41.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dihydroorotate dehydrogenase (quinone), mitochondrial	IC50	=	1.0	nM	9.0	Inhibition of human DHODH	23930152
Vesicular stomatitis virus	EC50	=	1.9	nM	8.72	Antiviral activity against VSV infected in MDCK cells assessed as inhibition of ...	23930152
Influenza A virus	EC50	=	41.0	nM	7.39	Antiviral activity against influenza A virus A/WSN/33 (H0N1) infected in MDCK ce...	23930152

PubMed	DOI	Target Context	# Activities
23930152	10.1021/ml300464h	Influenza A virus	2
23930152	10.1021/ml300464h	Vesicular stomatitis virus	2
23930152	10.1021/ml300464h	Caco-2	1
23930152	10.1021/ml300464h	ADMET	1
23930152	10.1021/ml300464h	Dihydroorotate dehydrogenase (quinone), mitochondrial	1

Data from ChEMBL 36 via Core Engine