Compound Detail

CHEMBL36020

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NCc1c(N)nc(-c2ccccc2)nc1-c1ccc(Cl)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL36020
Phase	Preclinical
Structure Type	MOL
InChI Key	CTFXGZSHNLIYDI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.2

MW (Da)

4.16

ALogP

HBA

HBD

77.8

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dipeptidyl peptidase 4 CHEMBL284	IC50	8.0	8.0	10.0	2
Unchecked CHEMBL612545	IC50	8.0	8.0	10.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dipeptidyl peptidase 4	IC50	=	10.0	nM	8.0	Inhibitory activity against Dipeptidylpeptidase IV mediated cleavage of Ala-Pro-...	15006388
Unchecked	IC50	=	10.0	nM	8.0	Inhibitory concentration against Dipeptidylpeptidase IV	15177477
Dipeptidyl peptidase 4	IC50	=	10.0	nM	8.0	Inhibition of DPP4	21996517
Cytochrome P450 3A4	IC50	=	10000.0	nM	5.0	Inhibition of human liver microsome Cytochrome P3A4	15177477

PubMed	DOI	Target Context	# Activities
15006388	10.1016/j.bmcl.2004.01.019	Dipeptidyl peptidase 4	1
15177477	10.1016/j.bmcl.2004.04.048	Unchecked	1
15177477	10.1016/j.bmcl.2004.04.048	Cytochrome P450 3A4	1
15177477	10.1016/j.bmcl.2004.04.048	No relevant target	1
21996517	10.1016/j.bmcl.2011.09.093	Dipeptidyl peptidase 4	1
22122484	10.1021/jm201082a	ADMET	1

Data from ChEMBL 36 via Core Engine