Compound Detail

CHEMBL4553793

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O=C(Nc1ccc([N+](=O)[O-])cc1F)c1cc(Cl)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4553793
Phase	Preclinical
Structure Type	MOL
InChI Key	GYJUECWQOUADHN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.7

MW (Da)

3.35

ALogP

HBA

HBD

92.5

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human adenovirus 5 CHEMBL612237	IC50	7.3	6.55	50.0	2
Leishmania donovani CHEMBL367	IC50	5.4	5.4	3980.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human adenovirus 5	IC50	=	50.0	nM	7.3	Antiviral activity against Human adenovirus 5 infected in 293beta5 cells assesse...	32045239
Human adenovirus 5	IC50	=	1570.0	nM	5.8	Antiviral activity against Human adenovirus 5 infected in human A549 cells asses...	32045239
Leishmania donovani	IC50	=	3980.0	nM	5.4	Antileishmanial activity against Leishmania donovani amastigotes infected in J77...	36565533

PubMed	DOI	Target Context	# Activities
32045239	10.1021/acs.jmedchem.9b01950	Human adenovirus 5	8
36565533	10.1016/j.ejmech.2022.114996	ADMET	2
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