Compound Detail
CHEMBL2369827
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CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2369827 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | AGTPZUQKOYEAOH-FNTPXREUSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
998.2
MW (Da)
-3.11
ALogP
13
HBA
11
HBD
380.4
PSA (Ų)
0.02
QED
3
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.9
Ki 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Homo sapiens CHEMBL372 | Kd | 7.9 | 7.9 | 12.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 0.9 | nM | 9.05 | Ability to bind to human cloned B1 receptor in competition binding experiments w... | 10882364 |
| Homo sapiens | Kd | = | 12.59 | nM | 7.9 | Ability to inhibit contraction of human umbilical vein (HUV) induced by [des-Arg... | 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