Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3431261

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cccc(CCNC(=O)C(c2cn[nH]c2)N2CCN(c3ccc(Cl)cc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431261
Phase Preclinical
Structure Type MOL
InChI Key KTNMNALZTDTBQA-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

454.0
MW (Da)
3.29
ALogP
5
HBA
2
HBD
73.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28ClN5O2
MW 453.97
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.54

Activity Summary

IC50 13 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.8 6.9 15.8 4
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 7.2 7.2 63.1 1
Leishmania donovani
CHEMBL367
 IC50 5.0 4.8 10000.0 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.7 4.6 19952.6 2
NIH3T3
CHEMBL614822
 IC50 4.5 4.5 31622.8 1
HepG2
CHEMBL395
 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 cruzi IC50 = 15.85 nM 7.8 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Trypanosoma cruzi IC50 = 19.95 nM 7.7 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Trypanosoma cruzi IC50 = 19.95 nM 7.7 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Sterol 14-alpha demethylase IC50 = 63.1 nM 7.2 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -
Leishmania donovani IC50 = 10000.0 nM 5.0 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Leishmania donovani IC50 = 12589.25 nM 4.9 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Leishmania donovani IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Trypanosoma brucei brucei IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Leishmania donovani IC50 = 25118.86 nM 4.6 GSK_TCAKS: pIC50 Leishmania donovani Imaging: THP-1 Host Macrophages. Assay plat... -
Trypanosoma brucei brucei IC50 = 31622.78 nM 4.5 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
NIH3T3 IC50 = 31622.78 nM 4.5 GSK_TCAKS: pIC50 NIH 3T3 cell line viability assay using luminiscence. Tissue cu... -
Trypanosoma cruzi IC50 = 39810.72 nM 4.4 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -
HepG2 IC50 = 50118.72 nM 4.3 GSK_TCAKS: pIC50 HepG2 human cell line viability assay using luminiscence. Activ... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
- 10.6019/CHEMBL3430912 Leishmania donovani 4
- 10.6019/CHEMBL3430912 Trypanosoma brucei brucei 2
- 10.6019/CHEMBL3430912 HepG2 1
- 10.6019/CHEMBL3430912 NIH3T3 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1

Data from ChEMBL 36 via Core Engine