Compound Detail

CHEMBL4436749

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CC(=O)Nc1cc2c(c(-c3cccc(C)c3C)n1)CCCN2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4436749
Phase	Preclinical
Structure Type	MOL
InChI Key	HKZLJFYLGVHCCO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

295.4

MW (Da)

3.68

ALogP

HBA

HBD

54.0

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas.

EC50 1 meas. best 5.09

IC50 1 meas. best 10.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265	IC50	10.37	10.37	0.0	1
U2OS CHEMBL615023	EC50	5.09	5.09	8048.0	1

Parameter	Value	Units	Species
T1/2	4.2	hr	Homo sapiens
T1/2	7.433	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oxidized purine nucleoside triphosphate hydrolase	IC50	=	0.043	nM	10.37	Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia c...	32184970
U2OS	EC50	=	8048.0	nM	5.09	Cytotoxicity against human U2OS cells assessed as reduction in cell viability in...	32184970

PubMed	DOI	Target Context	# Activities
32184970	10.1021/acsmedchemlett.9b00420	No relevant target	6
32184970	10.1021/acsmedchemlett.9b00420	ADMET	5
32184970	10.1021/acsmedchemlett.9b00420	Oxidized purine nucleoside triphosphate hydrolase	4
32184970	10.1021/acsmedchemlett.9b00420	U2OS	2
32184970	10.1021/acsmedchemlett.9b00420	MT4	1

Data from ChEMBL 36 via Core Engine