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Compound Detail

CHEMBL4079960

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C[C@@H](N[C@H]1CCN(c2ccc(C(=O)O)cc2)C1)c1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079960
Phase Preclinical
Structure Type MOL
InChI Key BDCLEXSIIWFCSP-APWZRJJASA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
4.47
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N2O2
MW 360.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.04

Activity Summary

EC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Extracellular calcium-sensing receptor
CHEMBL1878
 EC50 6.8 6.8 158.5 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 12.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Extracellular calcium-sensing receptor EC50 = 158.49 nM 6.8 Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in... 28916340

Literature References

PubMed DOI Target Context # Activities
28916340 10.1016/j.bmcl.2017.09.008 Extracellular calcium-sensing receptor 2
28916340 10.1016/j.bmcl.2017.09.008 ADMET 2

Data from ChEMBL 36 via Core Engine