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Compound Detail

CHEMBL1593679

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O=C(NCC(c1cccnc1)N1CCc2ccccc2C1)C(=O)Nc1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1593679
Phase Preclinical
Structure Type MOL
InChI Key UEEDRULRMFCDEZ-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

434.9
MW (Da)
3.59
ALogP
4
HBA
2
HBD
74.3
PSA (Ų)
0.60
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 C24H23ClN4O2
MW 434.93
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.93

Activity Summary

IC50 9 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 7.2 7.2 63.1 1
Trypanosoma cruzi
CHEMBL368
 IC50 7.2 6.4 63.1 4
Leishmania donovani
CHEMBL367
 IC50 5.9 5.9 1258.9 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.8 4.75 15848.9 2
NIH3T3
CHEMBL614822
 IC50 4.6 4.6 25118.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 63.1 nM 7.2 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Sterol 14-alpha demethylase IC50 = 63.1 nM 7.2 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -
Trypanosoma cruzi IC50 = 79.43 nM 7.1 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Infected Cells. H9c2 cells were seed... -
Trypanosoma cruzi IC50 = 199.53 nM 6.7 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -
Leishmania donovani IC50 = 1258.93 nM 5.9 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Trypanosoma brucei brucei IC50 = 15848.93 nM 4.8 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Trypanosoma brucei brucei IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using luminiscence. Assay pl... -
NIH3T3 IC50 = 25118.86 nM 4.6 GSK_TCAKS: pIC50 NIH 3T3 cell line viability assay using luminiscence. Tissue cu... -
Trypanosoma cruzi IC50 = 25118.86 nM 4.6 GSK_TCAKS: pIC50 H2C9 Imaging: H9c2 Host Cardiomyocytes. H9c2 cells were seeded ... -

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