Compound Detail
CHEMBL3142392
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NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC2(CC1)C(=O)N(CC(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc3ccccc3N(CC(=O)O)C1=O)CN2CCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3142392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVZISPWJJNYPSR-RTNMLALUSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
923.1
MW (Da)
-2.13
ALogP
13
HBA
9
HBD
325.4
PSA (Ų)
0.03
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.62
Kd 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 7.62 | 7.62 | 24.1 | 1 |
| Homo sapiens CHEMBL372 | Kd | 6.1 | 6.1 | 794.3 | 1 |
| B2 bradykinin receptor CHEMBL3157 | Ki | 4.93 | 4.93 | 11865.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 24.1 | nM | 7.62 | Binding affinity towards human cloned B1 receptor was determined using [3H][des-... | 10882365 |
| Homo sapiens | Kd | = | 794.33 | nM | 6.1 | Competitive inhibition of the contraction of the human umbilical vein induced by... | 10882365 |
| B2 bradykinin receptor | Ki | = | 11865.0 | nM | 4.93 | Binding affinity towards human cloned B2 receptor was determined using [3H]BK as... | 10882365 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10882365 | 10.1021/jm990962k | B1 bradykinin receptor | 1 |
| 10882365 | 10.1021/jm990962k | B2 bradykinin receptor | 1 |
| 10882365 | 10.1021/jm990962k | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine