Compound Detail

CHEMBL4075894

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CC1CCc2ccccc2N1S(=O)(=O)c1ccc(C(C)(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4075894
Phase	Preclinical
Structure Type	MOL
InChI Key	SWSWYXJWJBVWFU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.5

MW (Da)

4.51

ALogP

HBA

HBD

37.4

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	IC50	5.82	5.82	1500.0	1
Leishmania donovani CHEMBL367	IC50	5.67	5.67	2160.0	1
Trypanosoma cruzi CHEMBL368	IC50	5.22	5.22	6060.0	1
L6 CHEMBL614793	IC50	5.17	5.17	6810.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	IC50	=	1500.0	nM	5.82	Antiparasitic activity against intraerythrocytic form of chloroquine/pyrimethami...	28789893
Leishmania donovani	IC50	=	2160.0	nM	5.67	Antiparasitic activity against Leishmania donovani MHOM-ET-67/L82 axenic amastig...	28789893
Trypanosoma cruzi	IC50	=	6060.0	nM	5.22	Antiparasitic activity against Trypanosoma cruzi Tulahuen C4 intracellular amast...	28789893
L6	IC50	=	6810.0	nM	5.17	Cytotoxicity against rat L6 cells assessed as cell viability after 72 hrs by Ala...	28789893

PubMed	DOI	Target Context	# Activities
28789893	10.1016/j.bmcl.2017.07.081	Leishmania donovani	3
28789893	10.1016/j.bmcl.2017.07.081	Trypanosoma cruzi	3
28789893	10.1016/j.bmcl.2017.07.081	Plasmodium falciparum	3
28789893	10.1016/j.bmcl.2017.07.081	Unchecked	3
28789893	10.1016/j.bmcl.2017.07.081	Trypanosoma brucei rhodesiense	2
28789893	10.1016/j.bmcl.2017.07.081	L6	1

Data from ChEMBL 36 via Core Engine