Compound Detail

CHEMBL5079394

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Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NC3CCCN(C4COC4)C3)cc2)cnn1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5079394
Phase	Preclinical
Structure Type	MOL
InChI Key	WVXFEXDVLZHKHO-YYMSGCCCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

641.8

MW (Da)

3.82

ALogP

HBA

HBD

143.6

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	IC50	7.24	7.24	57.0	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	IC50	5.61	5.61	2430.0	1
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	5.43	5.43	3720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	57.0	nM	7.24	Inhibition of p38alpha (unknown origin) expressed in HEK293T cells using NanoBRE...	34506142
Epithelial discoidin domain-containing receptor 1	IC50	=	2430.0	nM	5.61	Inhibition of DDR1 (unknown origin) expressed in HEK293T cells using NanoBRET Na...	34506142
Discoidin domain-containing receptor 2	IC50	=	3720.0	nM	5.43	Inhibition of DDR2 (unknown origin) expressed in HEK293T cells using NanoBRET Na...	34506142

PubMed	DOI	Target Context	# Activities
34506142	10.1021/acs.jmedchem.1c00868	Discoidin domain-containing receptor 2	2
34506142	10.1021/acs.jmedchem.1c00868	Epithelial discoidin domain-containing receptor 1	2
34506142	10.1021/acs.jmedchem.1c00868	Mitogen-activated protein kinase 14	2

Data from ChEMBL 36 via Core Engine