Compound Detail
CHEMBL525571
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CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)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](CCCCN)C(=O)N[C@@H](CC(N)=O)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(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)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
Basic Information
| ChEMBL ID | CHEMBL525571 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | NDACAFBDTQIYCQ-YVQXRMNASA-N |
7
Targets
13
Activities
3
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
3125.6
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.3
EC50 4 meas. best 8.17
Ki 3 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | IC50 | 9.3 | 8.97 | 0.5 | 2 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL4755 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Calcitonin gene-related peptide 1 CHEMBL5293 | Ki | 8.5 | 8.37 | 3.2 | 3 |
| Calcitonin gene-related peptide 1 CHEMBL5293 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 8.17 | 8.17 | 6.7 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 6.71 | 6.6067 | 194.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.63 | 6.63 | 233.0 | 1 |
| Adrenomedullin receptor, AM2; CALCRL/RAMP3 CHEMBL2111191 | IC50 | 6.58 | 6.58 | 266.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1319490 | 10.1021/jm00090a003 | Calcitonin gene-related peptide type 1 receptor | 6 |
| 1319490 | 10.1021/jm00090a003 | Cavia porcellus | 6 |
| 19053766 | 10.1021/jm8009298 | Calcitonin gene-related peptide 1 | 3 |
| 19053766 | 10.1021/jm8009298 | Unchecked | 3 |
| 21982500 | 10.1016/j.bmcl.2011.09.056 | Calcitonin gene-related peptide 1 | 3 |
| 1319490 | 10.1021/jm00090a003 | Rattus norvegicus | 2 |
| 19053766 | 10.1021/jm8009298 | Plasma | 1 |
| 19053766 | 10.1021/jm8009298 | Adrenomedullin receptor, AM2; CALCRL/RAMP3 | 1 |
Data from ChEMBL 36 via Core Engine