Compound Detail

CHEMBL2313092

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O=C(Nc1ccc(F)c(F)c1)c1cc(Cl)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2313092
Phase	Preclinical
Structure Type	MOL
InChI Key	AKJGOFWBCZWMCU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

283.7

MW (Da)

3.58

ALogP

HBA

HBD

49.3

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human adenovirus 5 CHEMBL612237	IC50	6.57	6.57	270.0	1
Leishmania donovani CHEMBL367	IC50	5.45	5.45	3540.0	1
ADMET CHEMBL612558	IC50	5.11	5.11	7700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human adenovirus 5	IC50	=	270.0	nM	6.57	Antiviral activity against Human adenovirus 5 infected in 293beta5 cells assesse...	32045239
Leishmania donovani	IC50	=	3540.0	nM	5.45	Antileishmanial activity against Leishmania donovani amastigotes infected in J77...	36565533
ADMET	IC50	=	7700.0	nM	5.11	Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ...	23211970

PubMed	DOI	Target Context	# Activities
32045239	10.1021/acs.jmedchem.9b01950	Human adenovirus 5	2
36565533	10.1016/j.ejmech.2022.114996	ADMET	2
23211970	10.1016/j.bmc.2012.10.056	ADMET	1
23211970	10.1016/j.bmc.2012.10.056	Mycobacterium tuberculosis	1
32045239	10.1021/acs.jmedchem.9b01950	A549	1
32045239	10.1021/acs.jmedchem.9b01950	Unchecked	1
36565533	10.1016/j.ejmech.2022.114996	Leishmania donovani	1
36565533	10.1016/j.ejmech.2022.114996	J774.A1	1
36565533	10.1016/j.ejmech.2022.114996	Vero	1

Data from ChEMBL 36 via Core Engine