Compound Detail
CHEMBL3962850
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Cc1cc(N2C(=O)NC(=O)C23CCCC3)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O
Basic Information
| ChEMBL ID | CHEMBL3962850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRQFZVXCVAFCOM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
661.7
MW (Da)
3.85
ALogP
7
HBA
2
HBD
137.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Parathyroid hormone/parathyroid hormone-related peptide receptor CHEMBL6038 | EC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Parathyroid hormone/parathyroid hormone-related peptide receptor CHEMBL1793 | EC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.44 | 5.44 | 3600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Parathyroid hormone/parathyroid hormone-related peptide receptor | EC50 | = | 1900.0 | nM | 5.72 | cAMP Assay: Instead of HKRK-B7 cells, LLC-PK46_RATO_PTH1R cells overexpressing r... | - |
| Unchecked | EC50 | = | 3600.0 | nM | 5.44 | cAMP Assay: HKRK-B7 or LLC-PK1 cells were seeded into a 96-well plate at 1×105 c... | - |
| Parathyroid hormone/parathyroid hormone-related peptide receptor | EC50 | = | 3600.0 | nM | 5.44 | Agonist activity at recombinant human PTHR1 expressed in pig LLC-PK1 cells asses... | 32022560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32022560 | 10.1021/acs.jmedchem.9b01743 | Parathyroid hormone/parathyroid hormone-related peptide receptor | 2 |
| 32022560 | 10.1021/acs.jmedchem.9b01743 | ADMET | 1 |
| 32022560 | 10.1021/acs.jmedchem.9b01743 | No relevant target | 1 |
| 32022560 | 10.1021/acs.jmedchem.9b01743 | LLC-PK1 | 1 |
Data from ChEMBL 36 via Core Engine