Compound Detail
CHEMBL5560417
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COc1cc(C#N)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NC12CC(F)(C1)C2
Basic Information
| ChEMBL ID | CHEMBL5560417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVAVUQOWYWHESE-PDHPKJPMSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
553.6
MW (Da)
3.88
ALogP
6
HBA
3
HBD
137.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Relaxin receptor 1 CHEMBL1293316 | EC50 | 7.6 | 7.6 | 25.1 | 1 |
| Relaxin receptor 1 CHEMBL4739859 | EC50 | 4.98 | 4.98 | 10471.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 4.7 | mL.min-1.g-1 | Homo sapiens |
| CL | 59.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Relaxin receptor 1 | EC50 | = | 25.12 | nM | 7.6 | Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in c... | 38502782 |
| Relaxin receptor 1 | EC50 | = | 10471.29 | nM | 4.98 | Agonist activity at rat RXFP1 expressed in CHO-K1 cells assessed as increase in ... | 38502782 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38502782 | 10.1021/acs.jmedchem.3c02184 | ADMET | 10 |
| 38502782 | 10.1021/acs.jmedchem.3c02184 | Relaxin receptor 1 | 6 |
| 38502782 | 10.1021/acs.jmedchem.3c02184 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine