Compound Detail

CHEMBL3099857

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C=C(Br)C(=O)Nc1cc(OC)c2sc(C(=O)c3cc(OC)c(OC)c(OC)c3)cc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3099857
Phase	Preclinical
Structure Type	MOL
InChI Key	MDIRZWCOLNFPET-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

506.4

MW (Da)

5.01

ALogP

HBA

HBD

83.1

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	7.02	7.02	96.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.7	6.61	200.0	3
HeLa CHEMBL399	IC50	6.12	6.12	760.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	96.0	nM	7.02	Cytotoxicity against mouse L1210 cells assessed as growth inhibition after 48 hr...	24164557
NON-PROTEIN TARGET	IC50	=	200.0	nM	6.7	Cytotoxicity against mouse FM3A/0 cells assessed as growth inhibition after 48 h...	24164557
NON-PROTEIN TARGET	IC50	=	260.0	nM	6.58	Cytotoxicity against human CEM/0 cells assessed as growth inhibition after 48 hr...	24164557
NON-PROTEIN TARGET	IC50	=	280.0	nM	6.55	Cytotoxicity against human Molt4/C8 cells assessed as growth inhibition after 48...	24164557
HeLa	IC50	=	760.0	nM	6.12	Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs...	24164557

PubMed	DOI	Target Context	# Activities
24164557	10.1021/jm4013938	NON-PROTEIN TARGET	3
24164557	10.1021/jm4013938	HeLa	1
24164557	10.1021/jm4013938	L1210	1

Data from ChEMBL 36 via Core Engine