Compound Detail

CHEMBL3343456

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Cc1cc(Cc2cccc(-c3ccccc3)c2)n(O)c(=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3343456
Phase	Preclinical
Structure Type	MOL
InChI Key	HOCWKUXRWRMDKP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

291.4

MW (Da)

3.65

ALogP

HBA

HBD

42.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 6.41

Ki 1 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human alphaherpesvirus 2 CHEMBL370	EC50	6.41	6.41	390.0	1
Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625	Ki	6.22	6.22	600.0	1

Parameter	Value	Units	Species
T1/2	0.08333	hr	Mus musculus
T1/2	0.08333	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human alphaherpesvirus 2	EC50	=	390.0	nM	6.41	Antiviral activity against HSV-2 infected in African green monkey Vero cells ass...	35635945
Isocitrate dehydrogenase [NADP] cytoplasmic	Ki	=	600.0	nM	6.22	Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPl...	25271760

PubMed	DOI	Target Context	# Activities
35635945	10.1016/j.ejmech.2022.114443	ADMET	6
35635945	10.1016/j.ejmech.2022.114443	Human alphaherpesvirus 2	4
25271760	10.1021/jm500660f	Isocitrate dehydrogenase [NADP] cytoplasmic	1
35635945	10.1016/j.ejmech.2022.114443	Vero	1
35635945	10.1016/j.ejmech.2022.114443	Unchecked	1

Data from ChEMBL 36 via Core Engine