Compound Detail

CHEMBL185802

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N=C(N)NC(=N)Nc1cccc(Cl)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL185802
Phase	Preclinical
Structure Type	MOL
InChI Key	VBICEVQOHHQRLY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

246.1

MW (Da)

1.82

ALogP

HBA

HBD

97.8

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.1

Kd 1 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein S100-B CHEMBL4300	Kd	5.7	5.7	2000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.1	5.1	8000.0	2
Integrin alpha-V/beta-3 CHEMBL1907598	IC50	4.06	4.06	87300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein S100-B	Kd	=	2000.0	nM	5.7	Binding to holo-S100B protein	15456252
NON-PROTEIN TARGET	IC50	=	8000.0	nM	5.1	Concentration required for 50% growth inhibition of primary malignant melanoma C...	15456252
NON-PROTEIN TARGET	IC50	=	8000.0	nM	5.1	Antiproliferative activity against human C8146A cells assessed as growth inhibit...	24630693
Integrin alpha-V/beta-3	IC50	=	87300.0	nM	4.06	Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to ...	16982193

PubMed	DOI	Target Context	# Activities
15456252	10.1021/jm0497038	Protein S100-B	1
15456252	10.1021/jm0497038	NON-PROTEIN TARGET	1
16982193	10.1016/j.bmcl.2006.08.061	Integrin alpha-V/beta-3	1
24630693	10.1016/j.bmc.2014.02.049	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine