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Compound Detail

CHEMBL3431111

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CCCn1c(NC(=O)Cc2ccc(Cl)cc2)nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431111
Phase Preclinical
Structure Type MOL
InChI Key MSXWRFRSHICNJF-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
1
PK Parameters
17
Publications
0
Known Names

Molecular Properties

327.8
MW (Da)
4.28
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18ClN3O
MW 327.82
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.80

Activity Summary

IC50 13 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.2 5.9367 630.0 6
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.7 5.6333 1995.3 3
Leishmania donovani
CHEMBL367
 IC50 5.5 5.0667 3162.3 3
Leishmania infantum
CHEMBL612848
 IC50 4.92 4.92 12000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3094.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 630.96 nM 6.2 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma cruzi IC50 = 630.0 nM 6.2 Antitrypanosomal activity against recombinant Trypanosoma cruzi intracellular am... 33479668
Trypanosoma cruzi IC50 = 1258.93 nM 5.9 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Trypanosoma cruzi IC50 = 1260.0 nM 5.9 Antitrypanosomal activity against Trypanosoma cruzi infected in rat H9c2 infecte... 33479668
Trypanosoma cruzi IC50 = 1890.0 nM 5.72 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen CL2 amastigotes exp... 36459758
Trypanosoma brucei brucei IC50 = 1995.26 nM 5.7 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Trypanosoma cruzi IC50 = 1995.26 nM 5.7 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Trypanosoma brucei brucei IC50 = 2000.0 nM 5.7 Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 infected ... 33479668
Leishmania donovani IC50 = 3162.28 nM 5.5 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Trypanosoma brucei brucei IC50 = 3162.28 nM 5.5 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
Leishmania donovani IC50 = 5011.87 nM 5.3 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Leishmania infantum IC50 = 12000.0 nM 4.92 Antiparasitic activity against Leishmania infantum 38964519
Leishmania donovani IC50 = 39810.72 nM 4.4 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Leishmania donovani 4
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
33479668 10.1039/d0md00058b Unchecked 3
- 10.6019/CHEMBL3430912 Trypanosoma brucei brucei 2
33479668 10.1039/d0md00058b Trypanosoma cruzi 2
38964519 10.1016/j.bmcl.2024.129876 Leishmania infantum 1
36459758 10.1016/j.ejmech.2022.114925 Trypanosoma cruzi 1
36459758 10.1016/j.ejmech.2022.114925 ADMET 1
36459758 10.1016/j.ejmech.2022.114925 No relevant target 1
33479668 10.1039/d0md00058b No relevant target 1
33479668 10.1039/d0md00058b HepG2 1
33479668 10.1039/d0md00058b H9c2 1
33479668 10.1039/d0md00058b Trypanosoma brucei brucei 1
33479668 10.1039/d0md00058b HEK293 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1
- 10.6019/CHEMBL3430912 NIH3T3 1
- 10.6019/CHEMBL3430912 HepG2 1

Data from ChEMBL 36 via Core Engine