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Compound Detail

CHEMBL434937

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COc1ccc(CC(C)(C)NCC(O)COc2ccc(S(C)(=O)=O)c(C)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL434937
Phase Preclinical
Structure Type MOL
InChI Key RVYGRHWGIWNMNK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
2.76
ALogP
6
HBA
2
HBD
84.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31NO5S
MW 421.56
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.81

Activity Summary

IC50 1 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Extracellular calcium-sensing receptor
CHEMBL1878
 IC50 4.95 4.95 11360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Extracellular calcium-sensing receptor IC50 = 11360.0 nM 4.95 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