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Compound Detail

CHEMBL597397

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C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=S)n2Cc1cccc(OCCO)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL597397
Phase Preclinical
Structure Type MOL
InChI Key WNUBXSUKNMGDHX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
5.99
ALogP
6
HBA
1
HBD
56.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N2O3S
MW 484.62
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Extracellular calcium-sensing receptor
CHEMBL1878
 IC50 9.4 9.4 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Extracellular calcium-sensing receptor IC50 = 0.4 nM 9.4 Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibitio... 20158186

Literature References

PubMed DOI Target Context # Activities
20158186 10.1021/jm901811v Extracellular calcium-sensing receptor 1
20158186 10.1021/jm901811v Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine