Compound Detail

CHEMBL3137952

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CCC(=O)N1CCCC(C(C)(O)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3137952
Phase	Preclinical
Structure Type	MOL
InChI Key	LEYRPDALVKRUEV-PYCOUMOFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.7

MW (Da)

5.41

ALogP

HBA

HBD

60.8

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania donovani CHEMBL367	IC50	4.42	4.42	37900.0	1
Cycloartenol-C-24-methyltransferase CHEMBL4264	IC50	4.27	4.27	54000.0	1
ADMET CHEMBL612558	IC50	4.19	4.19	64600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania donovani	IC50	=	37900.0	nM	4.42	In vitro inhibitory concentration against Leishmania donovani intracellular amas...	14561091
Cycloartenol-C-24-methyltransferase	IC50	=	54000.0	nM	4.27	In vitro inhibitory concentration against Leishmania major Sterol 24-C-methyltra...	14561091
ADMET	IC50	=	64600.0	nM	4.19	In vitro inhibitory concentration against Trypanosoma cruzi intracellular amasti...	14561091

PubMed	DOI	Target Context	# Activities
14561091	10.1021/jm021114j	Leishmania amazonensis	12
14561091	10.1021/jm021114j	ADMET	2
14561091	10.1021/jm021114j	Cycloartenol-C-24-methyltransferase	1
14561091	10.1021/jm021114j	Leishmania donovani	1

Data from ChEMBL 36 via Core Engine