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Compound Detail

CHEMBL201065

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CC(C)(Cc1ccc(F)cc1)NC[C@@H](O)COc1ccc(OC(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201065
Phase Preclinical
Structure Type MOL
InChI Key FRVZDYYYHDHDGQ-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
4.07
ALogP
4
HBA
2
HBD
50.7
PSA (Ų)
0.62
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 C20H23F4NO3
MW 401.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Extracellular calcium-sensing receptor
CHEMBL1878
 IC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Extracellular calcium-sensing receptor IC50 = 3300.0 nM 5.48 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