Compound Detail

CHEMBL3589924

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C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](OC(C)=O)C[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4C[C@H](OC(C)=O)[C@]23C)nc2ccc(OC)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3589924
Phase	Preclinical
Structure Type	MOL
InChI Key	KVJLJZBPTDUTKO-NXXKVBNZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

813.1

MW (Da)

8.42

ALogP

HBA

HBD

124.5

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C49H68N2O8
MW	813.09
Aromatic Rings	2
Heavy Atoms	59
NP-Likeness	1.65

Activity Summary

IC50 3 meas. best 7.08

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	7.08	7.08	83.8	1
Trypanosoma brucei brucei CHEMBL612851	IC50	6.28	6.28	530.0	1
ADMET CHEMBL612558	IC50	5.33	5.33	4660.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	83.8	nM	7.08	Antiplasmodial activity against Plasmodium falciparum 3D7 assessed as reduction ...	26063305
Trypanosoma brucei brucei	IC50	=	530.0	nM	6.28	Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 bloodstre...	26063305
ADMET	IC50	=	4660.0	nM	5.33	Cytotoxicity against human WI38 cells by MTT assay	26063305

Literature References

PubMed	DOI	Target Context	# Activities
26063305	10.1016/j.ejmech.2015.05.044	Trypanosoma brucei brucei	2
26063305	10.1016/j.ejmech.2015.05.044	Unchecked	2
26063305	10.1016/j.ejmech.2015.05.044	Plasmodium falciparum	2
26063305	10.1016/j.ejmech.2015.05.044	ADMET	1

Data from ChEMBL 36 via Core Engine