Compound Detail
CHEMBL3142396
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NC(N)=NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1CC(O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3142396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTAAIJRNOWQTDS-CRQLKRNVSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1298.5
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.2
Ki 1 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | Ki | 10.1 | 10.1 | 0.1 | 1 |
| Homo sapiens CHEMBL372 | Kd | 8.2 | 8.2 | 6.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Ki | = | 0.08 | nM | 10.1 | Ability to bind to human cloned B2 receptor in competition binding experiments w... | 10882364 |
| Homo sapiens | Kd | = | 6.31 | nM | 8.2 | Inhibition of contraction of human umbilical vein (HUV) induced by different con... | 10882364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10882364 | 10.1021/jm990961s | Homo sapiens | 2 |
| 10882364 | 10.1021/jm990961s | B2 bradykinin receptor | 1 |
| 10882364 | 10.1021/jm990961s | B1 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine