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Compound Detail

CHEMBL370811

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CN(C[C@@H](O)COc1cccc(Cl)c1C#N)C(C)(C)Cc1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL370811
Phase Preclinical
Structure Type MOL
InChI Key ONQBSDHBBICEQE-OAQYLSRUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

423.0
MW (Da)
5.06
ALogP
4
HBA
1
HBD
56.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27ClN2O2
MW 422.96
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Extracellular calcium-sensing receptor
CHEMBL1878
 IC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Extracellular calcium-sensing receptor IC50 = 270.0 nM 6.57 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