Compound Detail

CHEMBL3589928

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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](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)nc2ccc(OC)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3589928
Phase	Preclinical
Structure Type	MOL
InChI Key	JTJVVVHMWLCSDK-RTYNNSHBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

687.0

MW (Da)

6.70

ALogP

HBA

HBD

106.3

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	6.16	6.16	700.1	1
Trypanosoma brucei brucei CHEMBL612851	IC50	5.92	5.92	1210.0	1
ADMET CHEMBL612558	IC50	4.93	4.93	11820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	700.1	nM	6.16	Antiplasmodial activity against Plasmodium falciparum 3D7 assessed as reduction ...	26063305
Trypanosoma brucei brucei	IC50	=	1210.0	nM	5.92	Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 bloodstre...	26063305
ADMET	IC50	=	11820.0	nM	4.93	Cytotoxicity against human WI38 cells by MTT assay	26063305

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