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Compound Detail

CHEMBL4128835

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

Basic Information

ChEMBL ID CHEMBL4128835
Phase Preclinical
Structure Type MOL
InChI Key GGCDGPMTTKKELW-KJHBKDRRSA-N
Parent Compound CHEMBL4297621
Active Moiety CHEMBL4297621
2
Targets
2
Activities
2
Assay Types
18
PK Parameters
13
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
4.40
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28Cl2N2O2
MW 447.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.99

Activity Summary

EC50 1 meas. best 7.03
IC50 1 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Extracellular calcium-sensing receptor
CHEMBL2516
 IC50 7.51 7.51 30.8 1
Extracellular calcium-sensing receptor
CHEMBL1878
 EC50 7.03 7.03 93.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1660.0 ng.hr.mL-1 Macaca mulatta
AUC 987.0 ng.hr.mL-1 Macaca mulatta
AUC 8445.0 ng.hr.mL-1 Rattus norvegicus
AUC 3010.0 ng.hr.mL-1 Rattus norvegicus
CL 5.367 mL.min-1.kg-1 Macaca mulatta
CL 68.0 mL.min-1.g-1 Homo sapiens
CL 34.0 mL.min-1.g-1 Rattus norvegicus
CL 1.667 mL.min-1.kg-1 Rattus norvegicus
Cmax 1991.83 nM Macaca mulatta
Cmax 5842.77 nM Rattus norvegicus
F 55.8 % Macaca mulatta
F 84.2 % Rattus norvegicus
T1/2 8.94 hr Macaca mulatta
T1/2 10.21 hr Macaca mulatta
T1/2 6.13 hr Rattus norvegicus
T1/2 7.32 hr Rattus norvegicus
Tmax 1.38 hr Macaca mulatta
Tmax 0.81 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Extracellular calcium-sensing receptor IC50 = 30.8 nM 7.51 Agonist activity at CaSR in rat parathyroid cells assessed as inhibition of PTH ... 29724589
Extracellular calcium-sensing receptor EC50 = 93.0 nM 7.03 Agonist activity at human CaSR expressed in CHO cells assessed as increase in in... 29724589

Literature References

PubMed DOI Target Context # Activities
29724589 10.1016/j.bmcl.2018.04.055 Rhesus monkey 10
29724589 10.1016/j.bmcl.2018.04.055 Rattus norvegicus 10
29724589 10.1016/j.bmcl.2018.04.055 Extracellular calcium-sensing receptor 3
29724589 10.1016/j.bmcl.2018.04.055 ADMET 2
29724589 10.1016/j.bmcl.2018.04.055 Cytochrome P450 1A2 1
29724589 10.1016/j.bmcl.2018.04.055 Cytochrome P450 2A6 1
29724589 10.1016/j.bmcl.2018.04.055 Cytochrome P450 2B6 1
29724589 10.1016/j.bmcl.2018.04.055 Cytochrome P450 2C8 1
29724589 10.1016/j.bmcl.2018.04.055 Cytochrome P450 2C9 1
29724589 10.1016/j.bmcl.2018.04.055 Cytochrome P450 2D6 1
29724589 10.1016/j.bmcl.2018.04.055 Cytochrome P450 2C19 1
29724589 10.1016/j.bmcl.2018.04.055 Cytochrome P450 2E1 1
29724589 10.1016/j.bmcl.2018.04.055 Cytochrome P450 3A4/3A5 1

Data from ChEMBL 36 via Core Engine