Compound Detail

CHEMBL4741892

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COC(=O)c1cc2c([nH]c3ccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c(C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4741892
Phase	Preclinical
Structure Type	MOL
InChI Key	LLIKJJQEWVQLOT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.4

MW (Da)

6.10

ALogP

HBA

HBD

84.1

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.28	5.28	5300.0	1
HepG2 CHEMBL395	IC50	5.21	5.21	6150.0	1
L132 CHEMBL613999	IC50	4.95	4.95	11220.0	1
MCF7 CHEMBL387	IC50	4.87	4.87	13390.0	1
A549 CHEMBL392	IC50	4.81	4.81	15470.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	5300.0	nM	5.28	Cytotoxicity against human HeLa cells assessed as reduction in cell viability at...	26791014
HepG2	IC50	=	6150.0	nM	5.21	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a...	26791014
L132	IC50	=	11220.0	nM	4.95	Cytotoxicity against human L-132 cells assessed as reduction in cell viability a...	26791014
MCF7	IC50	=	13390.0	nM	4.87	Cytotoxicity against human MCF-7 cells assessed as reduction in cell viability a...	26791014
A549	IC50	=	15470.0	nM	4.81	Cytotoxicity against human A-549 cells assessed as reduction in cell viability a...	26791014

PubMed	DOI	Target Context	# Activities
26791014	10.1016/j.bmcl.2015.12.095	A549	2
26791014	10.1016/j.bmcl.2015.12.095	MCF7	2
26791014	10.1016/j.bmcl.2015.12.095	HeLa	1
26791014	10.1016/j.bmcl.2015.12.095	HepG2	1
26791014	10.1016/j.bmcl.2015.12.095	L132	1
26791014	10.1016/j.bmcl.2015.12.095	Leishmania donovani	1
26791014	10.1016/j.bmcl.2015.12.095	No relevant target	1

Data from ChEMBL 36 via Core Engine