Compound Detail

CHEMBL254269

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CNCCN(C)C(=O)c1cc(Sc2cnc(Nc3cccc(Br)n3)s2)ccc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL254269
Phase	Preclinical
Structure Type	MOL
InChI Key	KOCGMVOWSRIEAZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

492.5

MW (Da)

4.80

ALogP

HBA

HBD

70.2

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
High affinity nerve growth factor receptor CHEMBL2815	IC50	7.51	7.51	31.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	6.75	6.75	180.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.34	5.925	460.0	2
SH-SY5Y CHEMBL614910	IC50	5.78	5.78	1660.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity nerve growth factor receptor	IC50	=	31.0	nM	7.51	Inhibition of TrkA	18055203
Cyclin-dependent kinase 2	IC50	=	180.0	nM	6.75	Inhibition of CDK2	18055203
NON-PROTEIN TARGET	IC50	=	460.0	nM	6.34	Antiproliferative activity against rat RKE cells expressing CD8-TrkA after 3 day...	18055203
SH-SY5Y	IC50	=	1660.0	nM	5.78	Antiproliferative activity against human SH-SY5Y cells after 3 days	18055203
NON-PROTEIN TARGET	IC50	=	3060.0	nM	5.51	Antiproliferative activity against TrkA deficient rat RK3E cells after 3 days	18055203

PubMed	DOI	Target Context	# Activities
18055203	10.1016/j.bmcl.2007.11.076	NON-PROTEIN TARGET	2
18055203	10.1016/j.bmcl.2007.11.076	High affinity nerve growth factor receptor	1
18055203	10.1016/j.bmcl.2007.11.076	SH-SY5Y	1
18055203	10.1016/j.bmcl.2007.11.076	Cyclin-dependent kinase 2	1
18055203	10.1016/j.bmcl.2007.11.076	Insulin-like growth factor 1 receptor	1
18055203	10.1016/j.bmcl.2007.11.076	Hepatocyte growth factor receptor	1
18055203	10.1016/j.bmcl.2007.11.076	Unchecked	1

Data from ChEMBL 36 via Core Engine