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Compound Detail

CHEMBL4646599

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CC(=O)c1ccc(C(=O)N(C)C2CCN(C(=O)c3ccccc3Nc3ccnn3C)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4646599
Phase Preclinical
Structure Type MOL
InChI Key ZURYVCJOLFOBMS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
3.74
ALogP
6
HBA
1
HBD
87.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N5O3
MW 459.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.69

Activity Summary

IC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein smoothened
CHEMBL5971
 IC50 5.72 5.72 1909.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein smoothened IC50 = 1909.5 nM 5.72 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