Compound Detail

CHEMBL4636848

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O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4636848
Phase	Preclinical
Structure Type	MOL
InChI Key	SHPYXCLUNMOJOB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.7

MW (Da)

5.32

ALogP

HBA

HBD

59.6

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.25	5.25	5680.0	1
HeLa CHEMBL399	IC50	5.04	5.04	9020.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	5680.0	nM	5.25	Cytotoxicity against human HepG2 cells by SRB assay	36067930
HeLa	IC50	=	9020.0	nM	5.04	Cytotoxicity against human HeLa cells by SRB assay	36067930

PubMed	DOI	Target Context	# Activities
36067930	10.1016/j.bmcl.2022.128975	Staphylococcus aureus	17
36067930	10.1016/j.bmcl.2022.128975	Staphylococcus epidermidis	4
36067930	10.1016/j.bmcl.2022.128975	Enterococcus faecium	3
35660251	10.1016/j.ejmech.2022.114490	Staphylococcus aureus	2
36067930	10.1016/j.bmcl.2022.128975	Enterococcus faecalis	2
32162523	10.1021/acs.jnatprod.9b01285	Staphylococcus aureus	1
32162523	10.1021/acs.jnatprod.9b01285	Enterococcus	1
32162523	10.1021/acs.jnatprod.9b01285	Mycobacterium tuberculosis	1
36067930	10.1016/j.bmcl.2022.128975	HeLa	1
36067930	10.1016/j.bmcl.2022.128975	HepG2	1

Data from ChEMBL 36 via Core Engine