Compound Detail

CHEMBL3431099

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Cc1noc(C)c1COc1cccc(C(=O)N=c2[nH]cccc2C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3431099
Phase	Preclinical
Structure Type	MOL
InChI Key	SPLYXRSUMHFDJS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

337.4

MW (Da)

3.25

ALogP

HBA

HBD

80.5

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H19N3O3
MW	337.38
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-1.80

Activity Summary

IC50 14 meas. best 6.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei brucei CHEMBL612851	IC50	6.4	6.062	398.1	5
Trypanosoma brucei CHEMBL612849	IC50	6.19	5.935	650.0	2
Trypanosoma cruzi CHEMBL368	IC50	5.6	4.7667	2511.9	3
Leishmania donovani CHEMBL367	IC50	5.2	4.9667	6309.6	3
Sterol 14-alpha demethylase CHEMBL1075110	IC50	4.3	4.3	50118.7	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei brucei	IC50	=	398.11	nM	6.4	GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity...	-
Trypanosoma brucei brucei	IC50	=	620.0	nM	6.21	Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form...	30647879
Trypanosoma brucei	IC50	=	650.0	nM	6.19	AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM)	-
Trypanosoma brucei brucei	IC50	=	794.33	nM	6.1	GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl...	-
Trypanosoma brucei brucei	IC50	=	1200.0	nM	5.92	Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form...	30647879
Trypanosoma brucei	IC50	=	2070.0	nM	5.68	AntiTrypanosoma brucei activity T. b. brucei IC50 (uM)	-
Trypanosoma brucei brucei	IC50	=	2070.0	nM	5.68	Antitrypanosomal activity against Trypanosoma brucei brucei by pathogen box scre...	30647879
Trypanosoma cruzi	IC50	=	2511.89	nM	5.6	GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ...	-
Leishmania donovani	IC50	=	6309.57	nM	5.2	GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat...	-
Leishmania donovani	IC50	=	10000.0	nM	5.0	GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla...	-
Leishmania donovani	IC50	=	19952.62	nM	4.7	GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates...	-
Trypanosoma cruzi	IC50	=	39810.72	nM	4.4	GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se...	-
Sterol 14-alpha demethylase	IC50	=	50118.72	nM	4.3	GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.	-
Trypanosoma cruzi	IC50	=	50118.72	nM	4.3	GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed...	-

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	Staphylococcus aureus	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