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Compound Detail

CHEMBL5170723

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CN(C)c1ccc2nc(/C=C/C=C/C=C(C#N)C#N)cnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5170723
Phase Preclinical
Structure Type MOL
InChI Key OLLHDYQYKDGUJI-BDWKERMESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
3.24
ALogP
5
HBA
0
HBD
76.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15N5
MW 301.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.64

Activity Summary

Kd 2 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 7.48 7.425 33.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 33.23 nM 7.48 Binding affinity to amyloid beta (unknown origin) 35759679
Unchecked Kd = 43.12 nM 7.37 Binding affinity to tau protein (unknown origin) 35759679

Literature References

PubMed DOI Target Context # Activities
35759679 10.1021/acs.jmedchem.1c01619 Unchecked 2
35759679 10.1021/acs.jmedchem.1c01619 ADMET 1

Data from ChEMBL 36 via Core Engine