Compound Detail

CHEMBL1098924

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CC(C)c1cccc(C(C)C)c1NC(=S)N/N=C/c1ccc2ccccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1098924
Phase	Preclinical
Structure Type	MOL
InChI Key	HZQDDJANGCUOOY-ZVHZXABRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.6

MW (Da)

5.80

ALogP

HBA

HBD

49.3

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.79

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.79	4.79	16350.0	1
HL-60 CHEMBL383	IC50	4.71	4.71	19470.0	1
HT-29 CHEMBL384	IC50	4.68	4.68	20680.0	1
SGC-7901 CHEMBL614909	IC50	4.63	4.63	23480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	16350.0	nM	4.79	Antiproliferative activity against human HeLa cells after 72 hrs by sulforhodami...	20353152
HL-60	IC50	=	19470.0	nM	4.71	Antiproliferative activity against human HL60 cells after 72 hrs by sulforhodami...	20353152
HT-29	IC50	=	20680.0	nM	4.68	Antiproliferative activity against human HT-29 cells after 72 hrs by sulforhodam...	20353152
SGC-7901	IC50	=	23480.0	nM	4.63	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	HeLa	1
20353152	10.1021/jm9014394	SGC-7901	1
20353152	10.1021/jm9014394	HL-60	1

Data from ChEMBL 36 via Core Engine