Compound Detail
CHEMBL1907657
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CN(C)CCCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(N/N=C(\S)NC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL1907657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBPXCGNXZFRBAQ-LJAQVGFWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
694.9
MW (Da)
3.72
ALogP
9
HBA
4
HBD
152.5
PSA (Ų)
0.07
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | Ki | 6.19 | 6.19 | 645.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Ki | = | 645.0 | nM | 6.19 | Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos... | 12014954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12014954 | 10.1021/jm0111088 | B2 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine