Compound Detail

CHEMBL459303

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O=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL459303
Phase	Preclinical
Structure Type	MOL
InChI Key	DEGBTUMOZWTMIR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

282.1

MW (Da)

3.95

ALogP

HBA

HBD

49.3

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.89	7.89	13.0	1
Leishmania donovani CHEMBL367	IC50	5.1	5.1	7970.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	13.0	nM	7.89	Inhibition of CD40L, IFN-gamma and IL18 mixture-induced IL12p40 production in mo...	18715785
Leishmania donovani	IC50	=	7970.0	nM	5.1	Antileishmanial activity against Leishmania donovani amastigotes infected in J77...	36565533

PubMed	DOI	Target Context	# Activities
30523084	10.1126/science.aat9446	Plasmodium berghei	4
18715785	10.1016/j.bmc.2008.07.024	Unchecked	2
30523084	10.1126/science.aat9446	HepG2-CD81	2
36565533	10.1016/j.ejmech.2022.114996	ADMET	2
18715785	10.1016/j.bmc.2008.07.024	ADMET	1
30929953	10.1016/j.bmcl.2019.03.022	Bifunctional dihydrofolate reductase-thymidylate synthase	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