Compound Detail
CHEMBL5555416
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COc1cc(F)c(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5555416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGRFEHKVYWXQTH-ZUURFULPSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
656.6
MW (Da)
4.93
ALogP
7
HBA
3
HBD
148.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Relaxin receptor 1 CHEMBL1293316 | EC50 | 7.4 | 7.4 | 39.8 | 1 |
| Relaxin receptor 1 CHEMBL4739859 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 76.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 2.6 | % | Rattus norvegicus |
| Fu | 0.011 | - | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Relaxin receptor 1 | EC50 | = | 39.81 | nM | 7.4 | Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stim... | 38502780 |
| Relaxin receptor 1 | EC50 | = | 10000.0 | nM | 5.0 | Agonist activity at rat RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimul... | 38502780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38502780 | 10.1021/acs.jmedchem.3c02183 | ADMET | 9 |
| 38502780 | 10.1021/acs.jmedchem.3c02183 | Relaxin receptor 1 | 4 |
| 38502780 | 10.1021/acs.jmedchem.3c02183 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine