Compound Detail
CHEMBL4754949
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CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](C)CC)CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](N)CC(C)C)CSCCSC[C@H](NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cnc[nH]3)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C(=O)O)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4754949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHZVODFJWVSDCH-PPZRHOIISA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
5880.0
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.49
Ki 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Relaxin receptor 1 CHEMBL1293316 | EC50 | 10.49 | 9.935 | 0.0 | 2 |
| Relaxin receptor 1 CHEMBL4739859 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| Relaxin receptor 1 CHEMBL1293316 | Ki | 8.96 | 8.96 | 1.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.46 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Relaxin receptor 1 | EC50 | = | 0.03236 | nM | 10.49 | Agonist activity at human RXFP1 expressed in human HEK-293T cells co-transfected... | 33555858 |
| Relaxin receptor 1 | EC50 | = | 0.42 | nM | 9.38 | Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed... | 33555858 |
| Relaxin receptor 1 | EC50 | = | 0.5 | nM | 9.3 | Agonist activity at rat RXFP1 expressed in human HEK296 cells assessed as increa... | 33555858 |
| Relaxin receptor 1 | Ki | = | 1.096 | nM | 8.96 | Displacement of Eu3+-labelled H2 relaxin from human RXFP1 expressed in human HEK... | 33555858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33555858 | 10.1021/acs.jmedchem.0c01533 | Relaxin receptor 1 | 6 |
| 33555858 | 10.1021/acs.jmedchem.0c01533 | Unchecked | 1 |
| 33555858 | 10.1021/acs.jmedchem.0c01533 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine