Compound Detail
CHEMBL525810
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CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL525810 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JXTWPKPSAOKCLS-GNZKQNJCSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
3492.1
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.66
Ki 1 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide 1 CHEMBL5293 | Ki | 9.19 | 9.19 | 0.6 | 1 |
| Calcitonin gene-related peptide 1 CHEMBL5293 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Adrenomedullin receptor, AM2; CALCRL/RAMP3 CHEMBL2111191 | IC50 | 6.43 | 6.43 | 375.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.26 | 6.26 | 554.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide 1 | Ki | = | 0.64 | nM | 9.19 | Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as e... | 19053766 |
| Calcitonin gene-related peptide 1 | IC50 | = | 2.18 | nM | 8.66 | Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as e... | 19053766 |
| Adrenomedullin receptor, AM2; CALCRL/RAMP3 | IC50 | = | 375.0 | nM | 6.43 | Antagonist activity at human adrenomedullin 2 receptor expressed in CHO cells as... | 19053766 |
| Unchecked | IC50 | = | 554.0 | nM | 6.26 | Antagonist activity at human adrenomedullin 1 receptor expressed in HEK293 cells... | 19053766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053766 | 10.1021/jm8009298 | Calcitonin gene-related peptide 1 | 3 |
| 19053766 | 10.1021/jm8009298 | Unchecked | 3 |
| 19053766 | 10.1021/jm8009298 | Adrenomedullin receptor, AM2; CALCRL/RAMP3 | 1 |
Data from ChEMBL 36 via Core Engine