Compound Detail
CHEMBL3085458
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O)C1Cc2ccccc2C1
Basic Information
| ChEMBL ID | CHEMBL3085458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSKXSKYPLRUWNI-QSFUMIHFSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1064.2
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.64
Kd 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 10.64 | 10.64 | 0.0 | 2 |
| B2 bradykinin receptor CHEMBL3157 | Ki | 8.04 | 8.04 | 9.2 | 2 |
| Homo sapiens CHEMBL372 | Kd | 8.0 | 8.0 | 10.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 0.023 | nM | 10.64 | Binding affinity towards human cloned B1 receptor was determined using [3H][des-... | 10882365 |
| B1 bradykinin receptor | Ki | = | 0.023 | nM | 10.64 | Ability to bind to human cloned B1 receptor in competition binding experiments w... | 10882364 |
| B2 bradykinin receptor | Ki | = | 9.16 | nM | 8.04 | Binding affinity towards human cloned B2 receptor was determined using [3H]BK as... | 10882365 |
| B2 bradykinin receptor | Ki | = | 9.2 | nM | 8.04 | Ability to bind to human cloned B2 receptor in competition binding experiments w... | 10882364 |
| Homo sapiens | Kd | = | 10.0 | nM | 8.0 | Competitive inhibition of the contraction of the human umbilical vein induced by... | 10882365 |
| Homo sapiens | Kd | = | 10.0 | nM | 8.0 | 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 |
| 10882365 | 10.1021/jm990962k | B1 bradykinin receptor | 1 |
| 10882365 | 10.1021/jm990962k | B2 bradykinin receptor | 1 |
| 10882365 | 10.1021/jm990962k | Homo sapiens | 1 |
| 10882364 | 10.1021/jm990961s | B2 bradykinin receptor | 1 |
| 10882364 | 10.1021/jm990961s | B1 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine