Compound Detail

CHEMBL534423

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CC(=NNC(S)=Nc1ccccc1Cl)c1ccccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL534423
Phase	Preclinical
Structure Type	MOL
InChI Key	DIAIPLSVPPGTLG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.8

MW (Da)

3.67

ALogP

HBA

HBD

49.6

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	9.8	9.8	0.2	1
T98G CHEMBL614775	IC50	8.96	8.96	1.1	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.59	8.59	2.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	0.16	nM	9.8	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	22564383
T98G	IC50	=	1.1	nM	8.96	Cytotoxicity against human T98G cells expressing mutant p53 after 48 hrs by MTT ...	22564383
NON-PROTEIN TARGET	IC50	=	2.6	nM	8.59	Cytotoxicity against human U87 cells expressing wild-type p53 after 48 hrs by MT...	22564383

PubMed	DOI	Target Context	# Activities
22564383	10.1016/j.bmc.2012.04.027	T98G	9
22564383	10.1016/j.bmc.2012.04.027	MCF7	9
22564383	10.1016/j.bmc.2012.04.027	Unchecked	7
20485427	10.1038/nature09107	Plasmodium falciparum	4
22564383	10.1016/j.bmc.2012.04.027	NON-PROTEIN TARGET	2
20485427	10.1038/nature09107	Unchecked	1
20485427	10.1038/nature09107	HepG2	1
22564383	10.1016/j.bmc.2012.04.027	ADMET	1
-	10.6019/CHEMBL3433997	Solute carrier family 2, facilitated glucose transporter member 1	1
-	10.6019/CHEMBL3433997	Hexose transporter 1	1
-	10.6019/CHEMBL3433997	Glucose transporter	1

Data from ChEMBL 36 via Core Engine