Compound Detail

CHEMBL5090756

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CC(NC(=O)c1cc(-c2ccccc2)n[nH]1)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5090756
Phase	Preclinical
Structure Type	MOL
InChI Key	GQTSZCILMYLHHC-TXJOQVMLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

662.9

MW (Da)

4.57

ALogP

HBA

HBD

153.4

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	IC50	5.16	5.16	6900.0	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	IC50	4.88	4.88	13200.0	1
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	4.45	4.45	35200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	6900.0	nM	5.16	Inhibition of p38alpha (unknown origin) expressed in HEK293T cells using NanoBRE...	34506142
Epithelial discoidin domain-containing receptor 1	IC50	=	13200.0	nM	4.88	Inhibition of DDR1 (unknown origin) expressed in HEK293T cells using NanoBRET Na...	34506142
Discoidin domain-containing receptor 2	IC50	=	35200.0	nM	4.45	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