Compound Detail

CHEMBL2435419

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COc1cc2c(cc1C(C)OCCc1ccccc1)C=CC(C)(C)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2435419
Phase	Preclinical
Structure Type	MOL
InChI Key	KLUUOMBAHLAWDD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.4

MW (Da)

5.20

ALogP

HBA

HBD

27.7

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania tarentolae CHEMBL612915	IC50	5.93	5.93	1170.0	1
Trypanosoma cruzi CHEMBL368	IC50	4.25	4.25	56700.0	1
Plasmodium falciparum CHEMBL364	IC50	4.22	4.22	59900.0	1
Leishmania donovani CHEMBL367	IC50	4.2	4.2	63500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania tarentolae	IC50	=	1170.0	nM	5.93	Antiprotozoal activity against promastigote form of Leishmania tarentolae P10 as...	23968432
Trypanosoma cruzi	IC50	=	56700.0	nM	4.25	Antiprotozoal activity against intracellular amastigote form of Trypanosoma cruz...	23968432
Plasmodium falciparum	IC50	=	59900.0	nM	4.22	Antiprotozoal activity against chloroquine/pyrimethamine-resistant erythrocytic ...	23968432
Leishmania donovani	IC50	=	63500.0	nM	4.2	Antiprotozoal activity against axenic amastigote form of Leishmania donovani MHO...	23968432

PubMed	DOI	Target Context	# Activities
23968432	10.1021/jm401007p	Unchecked	3
23968432	10.1021/jm401007p	Leishmania tarentolae	1
23968432	10.1021/jm401007p	Leishmania donovani	1
23968432	10.1021/jm401007p	Trypanosoma cruzi	1
23968432	10.1021/jm401007p	Trypanosoma brucei rhodesiense	1
23968432	10.1021/jm401007p	Plasmodium falciparum	1
23968432	10.1021/jm401007p	L6	1

Data from ChEMBL 36 via Core Engine