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Compound Detail

CHEMBL370671

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COc1ccc(CC(C)(C)NC[C@@H](O)[C@H]2CCCN2Cc2cccc(C#N)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL370671
Phase Preclinical
Structure Type MOL
InChI Key ISFYKUAUIAMUIC-DNQXCXABSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

407.6
MW (Da)
3.50
ALogP
5
HBA
2
HBD
68.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N3O2
MW 407.56
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.65

Activity Summary

IC50 1 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Extracellular calcium-sensing receptor
CHEMBL1878
 IC50 5.57 5.57 2670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Extracellular calcium-sensing receptor IC50 = 2670.0 nM 5.57 Inhibition of intracellular calcium release in human TT cells containing calcium... 16216508

Literature References

PubMed DOI Target Context # Activities
16216508 10.1016/j.bmcl.2005.08.095 Extracellular calcium-sensing receptor 1

Data from ChEMBL 36 via Core Engine