Compound Detail

CHEMBL54551

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CCCN(CCC)c1ccc(S(=O)(=O)Nc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL54551
Phase	Preclinical
Structure Type	MOL
InChI Key	RLPVYCPQZPZPTO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.5

MW (Da)

4.11

ALogP

HBA

HBD

49.4

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei CHEMBL612849	IC50	4.7	4.7	20000.0	1
J774 CHEMBL614123	IC50	4.51	4.51	31000.0	1
Leishmania donovani CHEMBL367	IC50	4.37	4.37	43000.0	1
PC-3 CHEMBL390	IC50	4.32	4.32	48000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei	IC50	=	20000.0	nM	4.7	Inhibitory concentration against brucei variant 221 was determined in vitro	15027874
J774	IC50	=	31000.0	nM	4.51	In vitro cytotoxicity against mouse J774 macrophages.	15027874
Leishmania donovani	IC50	=	43000.0	nM	4.37	Inhibitory concentration against Leishmania donovani axenic amastigotes was dete...	15027874
PC-3	IC50	=	48000.0	nM	4.32	In vitro cytotoxicity against mouse PC3 prostate cancer cell line.	15027874

PubMed	DOI	Target Context	# Activities
15027874	10.1021/jm0304461	Unchecked	2
15027874	10.1021/jm0304461	Leishmania donovani	1
15027874	10.1021/jm0304461	Trypanosoma brucei	1
15027874	10.1021/jm0304461	J774	1
15027874	10.1021/jm0304461	PC-3	1
15027874	10.1021/jm0304461	Tubulin	1

Data from ChEMBL 36 via Core Engine