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Compound Detail

CHEMBL397455

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CC(=O)Nc1ccc2cc3ccc(NC(=O)c4ccccc4)cc3nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397455
Phase Preclinical
Structure Type MOL
InChI Key BLCUXTGARNRBBR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
4.60
ALogP
3
HBA
2
HBD
71.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17N3O2
MW 355.40
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.10

Activity Summary

IC50 2 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 5400.0 nM 5.27 Cytotoxicity against human THP1 cells 17418916

Literature References

PubMed DOI Target Context # Activities
17418916 10.1016/j.ejmech.2007.02.010 Leishmania infantum 1
17418916 10.1016/j.ejmech.2007.02.010 Unchecked 1
17418916 10.1016/j.ejmech.2007.02.010 THP-1 1
17418916 10.1016/j.ejmech.2007.02.010 ADMET 1

Data from ChEMBL 36 via Core Engine