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Compound Detail

CHEMBL3431434

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CNc1cc(Cn2c(C(=O)c3cc(C)cc(Cl)c3)c(C(C)C)c(=O)[nH]c2=O)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3431434
Phase Preclinical
Structure Type MOL
InChI Key ACIHPQLEFHTTPB-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

426.9
MW (Da)
3.34
ALogP
6
HBA
2
HBD
96.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClN4O3
MW 426.90
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.00

Activity Summary

IC50 9 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.7 7.6 19.9 3
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 7.5 7.5 31.6 1
NIH3T3
CHEMBL614822
 IC50 5.0 5.0 10000.0 1
Leishmania donovani
CHEMBL367
 IC50 4.9 4.8 12589.2 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.6 4.6 25118.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 19.95 nM 7.7 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 Imaging: Infected Cells. H9c2 cells were seed... -
Sterol 14-alpha demethylase IC50 = 31.62 nM 7.5 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -
Trypanosoma cruzi IC50 = 39.81 nM 7.4 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
NIH3T3 IC50 = 10000.0 nM 5.0 GSK_TCAKS: pIC50 NIH 3T3 cell line viability assay using luminiscence. Tissue cu... -
Leishmania donovani IC50 = 12589.25 nM 4.9 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 brucei brucei IC50 = 25118.86 nM 4.6 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Trypanosoma brucei brucei IC50 = 25118.86 nM 4.6 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Leishmania donovani 4
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 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