Compound Detail

CHEMBL5596359

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COC(=O)[C@H]1CCCN1C(=O)C(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5596359
Phase	Preclinical
Structure Type	MOL
InChI Key	IXKVOAVZVBVJHK-MRVPVSSYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

213.3

MW (Da)

1.20

ALogP

HBA

HBD

46.6

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 4 meas. best 4.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania donovani CHEMBL367	EC50	4.46	4.46	34700.0	1
Leishmania major CHEMBL612879	EC50	4.4	4.4	39900.0	1
Trypanosoma cruzi CHEMBL368	EC50	4.13	4.13	73500.0	1
Trypanosoma brucei CHEMBL612849	EC50	4.01	4.01	96700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania donovani	EC50	=	34700.0	nM	4.46	Antileishmanial activity against promastigote form of Leishmania donovani assess...	39013490
Leishmania major	EC50	=	39900.0	nM	4.4	Antileishmanial activity against promastigote form of Leishmania major Freidlin ...	39013490
Trypanosoma cruzi	EC50	=	73500.0	nM	4.13	Antitrypanosomal activity against epimastigote form of Trypanosoma cruzi CL Bren...	39013490
Trypanosoma brucei	EC50	=	96700.0	nM	4.01	Antitrypanosomal activity against bloodstream trypomastigote form of Trypanosoma...	39013490

PubMed	DOI	Target Context	# Activities
39013490	10.1016/j.bmcl.2024.129883	HeLa	1
39013490	10.1016/j.bmcl.2024.129883	Trypanosoma brucei	1
39013490	10.1016/j.bmcl.2024.129883	Trypanosoma cruzi	1
39013490	10.1016/j.bmcl.2024.129883	Leishmania major	1
39013490	10.1016/j.bmcl.2024.129883	Leishmania donovani	1

Data from ChEMBL 36 via Core Engine