Compound Detail
CHEMBL4781560
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CCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL4781560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZDDCTJSUHGUJR-XFTHAQBFSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
2768.2
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Relaxin receptor 1 CHEMBL4739859 | EC50 | 8.28 | 8.28 | 5.3 | 1 |
| Relaxin receptor 1 CHEMBL1293316 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.32 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Relaxin receptor 1 | EC50 | = | 5.3 | nM | 8.28 | Agonist activity at rat RXFP1 expressed in human HEK296 cells assessed as increa... | 33555858 |
| Relaxin receptor 1 | EC50 | = | 12.0 | nM | 7.92 | Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed... | 33555858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33555858 | 10.1021/acs.jmedchem.0c01533 | Relaxin receptor 1 | 4 |
| 33555858 | 10.1021/acs.jmedchem.0c01533 | ADMET | 3 |
| 33555858 | 10.1021/acs.jmedchem.0c01533 | No relevant target | 2 |
| 33555858 | 10.1021/acs.jmedchem.0c01533 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine