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Compound Detail

CHEMBL4644469

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CN(C(=O)c1ccc(C#N)cc1)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4644469
Phase Preclinical
Structure Type MOL
InChI Key ZPTFDKZRWABHBL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
3.41
ALogP
6
HBA
1
HBD
94.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N6O2
MW 442.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -2.02

Activity Summary

IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein smoothened
CHEMBL5971
 IC50 5.36 5.36 4365.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein smoothened IC50 = 4365.5 nM 5.36 Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition ... 32063403

Literature References

PubMed DOI Target Context # Activities
32063403 10.1016/j.bmc.2020.115354 Protein smoothened 1

Data from ChEMBL 36 via Core Engine