Compound Detail

CHEMBL3138271

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(O)(C1CCCNC1)[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	CHEMBL3138271
Phase	Preclinical
Structure Type	MOL
InChI Key	GKFMYDYALVUXPQ-IJXGXAHRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.6

MW (Da)

4.76

ALogP

HBA

HBD

52.5

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cycloartenol-C-24-methyltransferase CHEMBL4264	IC50	7.0	7.0	100.0	1
Leishmania donovani CHEMBL367	IC50	5.32	5.32	4800.0	1
ADMET CHEMBL612558	IC50	4.75	4.645	18000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cycloartenol-C-24-methyltransferase	IC50	=	100.0	nM	7.0	In vitro inhibitory concentration against Leishmania major Sterol 24-C-methyltra...	14561091
Leishmania donovani	IC50	=	4800.0	nM	5.32	In vitro inhibitory concentration against Leishmania donovani intracellular amas...	14561091
ADMET	IC50	=	18000.0	nM	4.75	In vitro inhibitory concentration against Trypanosoma cruzi intracellular amasti...	14561091
ADMET	IC50	=	29200.0	nM	4.54	Evaluated for its toxicity against KB cells	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