Compound Detail

CHEMBL2037194

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O=C1Nc2cc(Nc3cccc(NC(=O)c4ccccc4)c3)ccc2/C1=C/c1ccc[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2037194
Phase	Preclinical
Structure Type	MOL
InChI Key	GCXZQGNQRVSIJD-HAHDFKILSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

420.5

MW (Da)

5.50

ALogP

HBA

HBD

86.0

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
High affinity nerve growth factor receptor CHEMBL2815	IC50	6.8	6.8	160.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.22	6.1475	600.0	4
ADMET CHEMBL612558	IC50	6.03	6.03	930.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity nerve growth factor receptor	IC50	=	160.0	nM	6.8	Inhibition of TRKA by HTRF assay	24900443
NON-PROTEIN TARGET	IC50	=	600.0	nM	6.22	Antiproliferative activity against mouse BA/F3 cells expressing Tel-KDR	24900443
NON-PROTEIN TARGET	IC50	=	680.0	nM	6.17	Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKB	24900443
NON-PROTEIN TARGET	IC50	=	690.0	nM	6.16	Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKC	24900443
NON-PROTEIN TARGET	IC50	=	910.0	nM	6.04	Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKA	24900443
ADMET	IC50	=	930.0	nM	6.03	Antiproliferative activity against wild type mouse BA/F3 cells in presence of IL...	24900443

PubMed	DOI	Target Context	# Activities
24900443	10.1021/ml200261d	NON-PROTEIN TARGET	4
24900443	10.1021/ml200261d	High affinity nerve growth factor receptor	1
24900443	10.1021/ml200261d	ADMET	1

Data from ChEMBL 36 via Core Engine