Compound Detail

CHEMBL3431084

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Cc1nn2c(=O)c3c([nH]c2c1-c1ccc(Cl)cc1)CCCC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3431084
Phase	Preclinical
Structure Type	MOL
InChI Key	UQCSYEMAYJXJNE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

313.8

MW (Da)

3.53

ALogP

HBA

HBD

50.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H16ClN3O
MW	313.79
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	-1.22

Activity Summary

IC50 13 meas. best 6.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei CHEMBL612849	IC50	6.85	6.58	140.0	2
Trypanosoma brucei brucei CHEMBL612851	IC50	6.8	6.3375	158.5	4
Trypanosoma cruzi CHEMBL368	IC50	6.6	6.2875	251.2	4
Leishmania donovani CHEMBL367	IC50	5.9	5.4	1258.9	2
Leishmania infantum CHEMBL612848	IC50	4.36	4.36	44020.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei	IC50	=	140.0	nM	6.85	AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM)	-
Trypanosoma brucei brucei	IC50	=	158.49	nM	6.8	GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity...	-
Trypanosoma cruzi	IC50	=	251.19	nM	6.6	GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se...	-
Trypanosoma brucei brucei	IC50	=	316.23	nM	6.5	GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl...	-
Trypanosoma cruzi	IC50	=	398.11	nM	6.4	GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This...	-
Trypanosoma brucei	IC50	=	490.0	nM	6.31	AntiTrypanosoma brucei activity T. b. brucei IC50 (uM)	-
Trypanosoma brucei brucei	IC50	=	500.0	nM	6.3	Antitrypanosomal activity against Trypanosoma brucei brucei by pathogen box scre...	30647879
Trypanosoma cruzi	IC50	=	710.0	nM	6.15	AntiTrypanosoma cruzi activity IC50 (uM)	-
Trypanosoma cruzi	IC50	=	1000.0	nM	6.0	GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed...	-
Leishmania donovani	IC50	=	1258.93	nM	5.9	GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit...	-
Trypanosoma brucei brucei	IC50	=	1800.0	nM	5.75	Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form...	30647879
Leishmania donovani	IC50	=	12589.25	nM	4.9	GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat...	-
Leishmania infantum	IC50	=	44020.0	nM	4.36	AntiLeishmania activity L. infantum (macrophages) IC50 (uM)	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL3430912	Leishmania donovani	4
-	10.6019/CHEMBL3430912	Trypanosoma cruzi	4
30647879	10.1039/C8MD00319J	Trypanosoma brucei brucei	4
-	10.6019/CHEMBL3430912	Trypanosoma brucei brucei	2
-	10.6019/CHEMBL3832761	Trypanosoma brucei	2
-	10.6019/CHEMBL4513149	HEK293	1
-	10.6019/CHEMBL4513149	Pseudomonas aeruginosa	1
-	10.6019/CHEMBL4513149	Klebsiella pneumoniae	1
-	10.6019/CHEMBL4513149	Escherichia coli	1
-	10.6019/CHEMBL4513149	Cryptococcus neoformans	1
-	10.6019/CHEMBL4513149	Candida albicans	1
-	10.6019/CHEMBL4513101	Naegleria gruberi	1
30647879	10.1039/C8MD00319J	HeLa	1
-	10.6019/CHEMBL3987221	Porphobilinogen deaminase	1
-	10.6019/CHEMBL3987221	Ferrochelatase, mitochondrial	1
-	10.6019/CHEMBL3832761	Leishmania infantum	1
-	10.6019/CHEMBL3832761	Trypanosoma cruzi	1
-	10.6019/CHEMBL3832761	NON-PROTEIN TARGET	1
-	10.6019/CHEMBL3832761	MRC5	1
-	10.6019/CHEMBL3430912	Sterol 14-alpha demethylase	1

Data from ChEMBL 36 via Core Engine