Compound Detail

CHEMBL470509

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COc1ccc(NC(=S)N/N=C/c2ccccn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL470509
Phase	Preclinical
Structure Type	MOL
InChI Key	ACMYXIUIPBOQHH-MHWRWJLKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

286.4

MW (Da)

2.41

ALogP

HBA

HBD

58.5

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	6.5	6.5	314.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.62	5.545	2398.8	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	314.0	nM	6.5	Antiproliferative activity against human MGC-803 cells assessed as reduction in ...	32438199
NON-PROTEIN TARGET	IC50	=	2400.0	nM	5.62	Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ...	19397322
NON-PROTEIN TARGET	IC50	=	2398.83	nM	5.62	Cytotoxicity against human P-glycoprotein-expressing KBV1 cells after 72 hrs by ...	19397322
NON-PROTEIN TARGET	IC50	=	3400.0	nM	5.47	Cytotoxicity against human P-gp-negative KB-3-1 cells after 72 hrs by MTT assay	19397322
NON-PROTEIN TARGET	IC50	=	3388.44	nM	5.47	Cytotoxicity against human P-gp-negative KB-3-1 cells after 72 hrs by MTT assay	19397322

PubMed	DOI	Target Context	# Activities
19397322	10.1021/jm800861c	NON-PROTEIN TARGET	4
19397322	10.1021/jm800861c	Unchecked	1
32438199	10.1016/j.ejmech.2020.112349	MGC-803	1

Data from ChEMBL 36 via Core Engine