Compound Detail

CHEMBL204817

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CSCCC(C(=O)O)N1CSC(=S)N(CCCCCCN2CN(C(CCSC)C(=O)O)CSC2=S)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL204817
Phase	Preclinical
Structure Type	MOL
InChI Key	XFZIDFMMJROSJN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

615.0

MW (Da)

4.06

ALogP

HBA

HBD

87.6

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	5.64	5.64	2300.0	1
Leishmania donovani CHEMBL367	IC50	5.14	5.14	7260.0	1
Plasmodium falciparum CHEMBL364	IC50	4.85	4.85	14190.0	1
KB CHEMBL398	IC50	4.28	4.28	52540.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei rhodesiense	IC50	=	2300.0	nM	5.64	Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900	16343898
Leishmania donovani	IC50	=	7260.0	nM	5.14	Antiprotozoal activity against Leishmania donovani	16343898
Plasmodium falciparum	IC50	=	14190.0	nM	4.85	Antiplasmodial activity against Plasmodium falciparum 3D7	16343898
KB	IC50	=	52540.0	nM	4.28	Cytotoxicity against KB cell line	16343898

PubMed	DOI	Target Context	# Activities
16343898	10.1016/j.bmcl.2005.11.060	ADMET	3
16343898	10.1016/j.bmcl.2005.11.060	Leishmania donovani	1
16343898	10.1016/j.bmcl.2005.11.060	Trypanosoma brucei rhodesiense	1
16343898	10.1016/j.bmcl.2005.11.060	Plasmodium falciparum	1
16343898	10.1016/j.bmcl.2005.11.060	KB	1

Data from ChEMBL 36 via Core Engine