Compound Detail

CHEMBL1098954

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S=C(N/N=C/c1ccc2ccccc2n1)Nc1ccc(Br)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1098954
Phase	Preclinical
Structure Type	MOL
InChI Key	YSWNGEMXJGJKKP-YBFXNURJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.3

MW (Da)

4.32

ALogP

HBA

HBD

49.3

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	4.56	4.56	27460.0	1
HT-29 CHEMBL384	IC50	4.26	4.26	54350.0	1
HeLa CHEMBL399	IC50	4.25	4.25	56810.0	1
SGC-7901 CHEMBL614909	IC50	4.16	4.16	69390.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	27460.0	nM	4.56	Antiproliferative activity against human HL60 cells after 72 hrs by sulforhodami...	20353152
HT-29	IC50	=	54350.0	nM	4.26	Antiproliferative activity against human HT-29 cells after 72 hrs by sulforhodam...	20353152
HeLa	IC50	=	56810.0	nM	4.25	Antiproliferative activity against human HeLa cells after 72 hrs by sulforhodami...	20353152
SGC-7901	IC50	=	69390.0	nM	4.16	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	HeLa	1
20353152	10.1021/jm9014394	HT-29	1
20353152	10.1021/jm9014394	SGC-7901	1
32438199	10.1016/j.ejmech.2020.112349	MGC-803	1

Data from ChEMBL 36 via Core Engine