Compound Detail

CHEMBL1095909

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CN(C)C(=S)N/N=C/c1nc2ccccc2c2ncccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1095909
Phase	Preclinical
Structure Type	MOL
InChI Key	HVSLRVLBLPUAMV-VCHYOVAHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

309.4

MW (Da)

2.55

ALogP

HBA

HBD

53.4

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	7.4	7.4	40.0	1
SGC-7901 CHEMBL614909	IC50	7.4	7.4	40.0	1
HL-60 CHEMBL383	IC50	6.37	6.37	430.0	1
HeLa CHEMBL399	IC50	5.76	5.76	1720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	40.0	nM	7.4	Antiproliferative activity against human HT-29 cells after 72 hrs by sulforhodam...	20353152
SGC-7901	IC50	=	40.0	nM	7.4	Antiproliferative activity against human SGC7901 cells after 72 hrs by sulforhod...	20353152
HL-60	IC50	=	430.0	nM	6.37	Antiproliferative activity against human HL60 cells after 72 hrs by sulforhodami...	20353152
HeLa	IC50	=	1720.0	nM	5.76	Antiproliferative activity against human HeLa cells after 72 hrs by sulforhodami...	20353152

PubMed	DOI	Target Context	# Activities
20353152	10.1021/jm9014394	HL-60	1
20353152	10.1021/jm9014394	HeLa	1
20353152	10.1021/jm9014394	HT-29	1
20353152	10.1021/jm9014394	SGC-7901	1
20353152	10.1021/jm9014394	DNA topoisomerase 2-alpha	1

Data from ChEMBL 36 via Core Engine