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Compound Detail

CHEMBL3947662

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COc1ccc(C(C)(C)C#N)cc1-c1cc(F)cc(C(CC(=O)O)c2nnc(C)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3947662
Phase Preclinical
Structure Type MOL
InChI Key WHJMZEXAEYQDOE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
4.60
ALogP
6
HBA
1
HBD
109.2
PSA (Ų)
0.59
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 C23H22FN3O4
MW 423.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysosomal protective protein
CHEMBL6115
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysosomal protective protein IC50 = 4.0 nM 8.4 Inhibition Assay: Recombinant human cathepsin A (residues 29-480, with a C-termi... -

Data from ChEMBL 36 via Core Engine