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Compound Detail

CHEMBL3974809

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CCCCCCc1cn(CC2CC3=C(O2)c2ccccc2C(=O)C3=O)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3974809
Phase Preclinical
Structure Type MOL
InChI Key ADVBYVIGGIGVIF-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.37
ALogP
6
HBA
0
HBD
74.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O3
MW 365.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.08

Activity Summary

IC50 8 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.72 5.3443 1910.0 7
Trypanosoma cruzi
CHEMBL368
 IC50 4.06 4.06 86700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1910.0 nM 5.72 Cytotoxicity against human MDA-MB-435 cells assessed as decrease in cell viabili... -
NON-PROTEIN TARGET IC50 = 2020.0 nM 5.7 Cytotoxicity against human HL60 cells assessed as decrease in cell viability aft... -
NON-PROTEIN TARGET IC50 = 2130.0 nM 5.67 Cytotoxicity against human HCT116 cells assessed as decrease in cell viability a... -
NON-PROTEIN TARGET IC50 = 2700.0 nM 5.57 Cytotoxicity against human SF295 cells assessed as decrease in cell viability af... -
NON-PROTEIN TARGET IC50 = 3420.0 nM 5.47 Cytotoxicity against human PC3 cells assessed as decrease in cell viability afte... -
NON-PROTEIN TARGET IC50 = 5990.0 nM 5.22 Cytotoxicity against human PBMC assessed as decrease in cell viability after 72 ... -
NON-PROTEIN TARGET IC50 = 86700.0 nM 4.06 Trypanocidal activity against bloodstream form of Trypanosoma cruzi after 24 hrs -
Trypanosoma cruzi IC50 = 86700.0 nM 4.06 Anti-parasitic activity against Trypanosoma cruzi 31306817

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C6MD00216A NON-PROTEIN TARGET 7
31306817 10.1016/j.ejmech.2019.06.056 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine