Compound Detail

CHEMBL4278464

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CC[C@H](CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4278464
Phase	Preclinical
Structure Type	MOL
InChI Key	KZJWDPNRJALLNS-LWINXXIXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.7

MW (Da)

8.02

ALogP

HBA

HBD

20.2

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 4.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania donovani CHEMBL367	IC50	4.56	4.56	27800.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.45	4.45	35400.0	1
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	4.07	4.07	86100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania donovani	IC50	=	27800.0	nM	4.56	Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 amastigotes ...	30145372
Trypanosoma cruzi	IC50	=	35400.0	nM	4.45	Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C2C4 trypomastigote...	30145372
Trypanosoma brucei rhodesiense	IC50	=	86100.0	nM	4.07	Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 trypoma...	30145372

PubMed	DOI	Target Context	# Activities
30145372	10.1016/j.ejmech.2018.08.033	Dihydroorotate dehydrogenase (fumarate)	2
30145372	10.1016/j.ejmech.2018.08.033	Leishmania donovani	1
30145372	10.1016/j.ejmech.2018.08.033	Trypanosoma brucei rhodesiense	1
30145372	10.1016/j.ejmech.2018.08.033	Trypanosoma cruzi	1

Data from ChEMBL 36 via Core Engine