Compound Detail

CHEMBL1097947

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COc1ccc(NC(=S)N/N=C/c2ccc3ccccc3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1097947
Phase	Preclinical
Structure Type	MOL
InChI Key	XVHGGLGXVCXRPZ-XDHOZWIPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.4

MW (Da)

3.56

ALogP

HBA

HBD

58.5

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	4.36	4.36	43780.0	1
HeLa CHEMBL399	IC50	4.14	4.14	72630.0	1
HT-29 CHEMBL384	IC50	4.08	4.08	82290.0	1
SGC-7901 CHEMBL614909	IC50	4.05	4.05	89570.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	43780.0	nM	4.36	Antiproliferative activity against human HL60 cells after 72 hrs by sulforhodami...	20353152
HeLa	IC50	=	72630.0	nM	4.14	Antiproliferative activity against human HeLa cells after 72 hrs by sulforhodami...	20353152
HT-29	IC50	=	82290.0	nM	4.08	Antiproliferative activity against human HT-29 cells after 72 hrs by sulforhodam...	20353152
SGC-7901	IC50	=	89570.0	nM	4.05	Antiproliferative activity against human SGC7901 cells after 72 hrs by sulforhod...	20353152

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

Data from ChEMBL 36 via Core Engine