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Compound Detail

CHEMBL4632537

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COc1ccc(C(=O)N(C)C2CCN(C(=O)c3ccccc3Nc3ccnn3C)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4632537
Phase Preclinical
Structure Type MOL
InChI Key RZOQFRBYXJSMNW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.55
ALogP
6
HBA
1
HBD
79.7
PSA (Ų)
0.63
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 C25H29N5O3
MW 447.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.74

Activity Summary

IC50 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein smoothened
CHEMBL5971
 IC50 6.25 6.25 561.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein smoothened IC50 = 561.9 nM 6.25 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