Compound Detail

CHEMBL3137953

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CCC(=O)N1CCCCC1C(C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3137953
Phase	Preclinical
Structure Type	MOL
InChI Key	JMUFHCWGWYACID-VXZLYSDBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.7

MW (Da)

5.55

ALogP

HBA

HBD

60.8

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	IC50	4.96	4.8	11100.0	2
Cycloartenol-C-24-methyltransferase CHEMBL4264	IC50	4.89	4.89	12870.0	1
Leishmania donovani CHEMBL367	IC50	4.64	4.64	23100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	IC50	=	11100.0	nM	4.96	Evaluated for its toxicity against KB cells	14561091
Cycloartenol-C-24-methyltransferase	IC50	=	12870.0	nM	4.89	In vitro inhibitory concentration against Leishmania major Sterol 24-C-methyltra...	14561091
Leishmania donovani	IC50	=	23100.0	nM	4.64	In vitro inhibitory concentration against Leishmania donovani intracellular amas...	14561091
ADMET	IC50	=	22800.0	nM	4.64	In vitro inhibitory concentration against Trypanosoma cruzi intracellular amasti...	14561091

PubMed	DOI	Target Context	# Activities
14561091	10.1021/jm021114j	Leishmania amazonensis	18
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