Compound Detail
CHEMBL2372194
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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](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N1C(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N2C3CCCCC3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)C(C)C)[C@@H](C)O)CC2CCCCC21)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL2372194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICRNYXWGRAEVHK-BFPOHHCDSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
3650.3
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.45
Ki 1 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin gene-related peptide 1 CHEMBL5293 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| Calcitonin gene-related peptide 1 CHEMBL5293 | IC50 | 8.45 | 8.45 | 3.6 | 1 |
| Adrenomedullin receptor, AM2; CALCRL/RAMP3 CHEMBL2111191 | IC50 | 5.7 | 5.7 | 2003.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.65 | 5.65 | 2242.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 68.0 | hr | Homo sapiens |
| T1/2 | 38.0 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin gene-related peptide 1 | Ki | = | 3.3 | nM | 8.48 | Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as e... | 19053766 |
| Calcitonin gene-related peptide 1 | IC50 | = | 3.57 | nM | 8.45 | Antagonist activity at human CGRP1 receptor in human SK-N-MC cells assessed as e... | 19053766 |
| Adrenomedullin receptor, AM2; CALCRL/RAMP3 | IC50 | = | 2003.0 | nM | 5.7 | Antagonist activity at human adrenomedullin 2 receptor expressed in CHO cells as... | 19053766 |
| Unchecked | IC50 | = | 2242.0 | nM | 5.65 | Antagonist activity at human adrenomedullin 1 receptor expressed in HEK293 cells... | 19053766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053766 | 10.1021/jm8009298 | Plasma | 5 |
| 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