Compound Detail

CHEMBL1098927

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S=C(N/N=C/c1ccc2ccccc2n1)Nc1cccc(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1098927
Phase	Preclinical
Structure Type	MOL
InChI Key	CWKXFDUYRCMPOL-YBFXNURJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

340.8

MW (Da)

4.21

ALogP

HBA

HBD

49.3

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	4.54	4.54	28800.0	1
HT-29 CHEMBL384	IC50	4.32	4.32	48100.0	1
HeLa CHEMBL399	IC50	4.28	4.28	52500.0	1
SGC-7901 CHEMBL614909	IC50	4.21	4.21	61290.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	28800.0	nM	4.54	Antiproliferative activity against human HL60 cells after 72 hrs by sulforhodami...	20353152
HT-29	IC50	=	48100.0	nM	4.32	Antiproliferative activity against human HT-29 cells after 72 hrs by sulforhodam...	20353152
HeLa	IC50	=	52500.0	nM	4.28	Antiproliferative activity against human HeLa cells after 72 hrs by sulforhodami...	20353152
SGC-7901	IC50	=	61290.0	nM	4.21	Antiproliferative activity against human SGC7901 cells after 72 hrs by sulforhod...	20353152

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

Data from ChEMBL 36 via Core Engine