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Compound Detail

CHEMBL3695462

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N#CC1(C#N)c2c([nH]c3ccccc23)OC2c3ccccc3C(=O)C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3695462
Phase Preclinical
Structure Type MOL
InChI Key WIXKBVZEUXXNDG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
3.40
ALogP
4
HBA
1
HBD
89.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H11N3O2
MW 325.33
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.39

Activity Summary

IC50 1 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transthyretin
CHEMBL3194
 IC50 6.23 6.23 586.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transthyretin IC50 = 586.0 nM 6.23 FP Assay: The FP assay was then adapted for HTS and used to screen ~120,000 smal... -

Data from ChEMBL 36 via Core Engine