Compound Detail
CHEMBL1907651
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CN(C)CCCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(N/N=C(\S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL1907651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCQYCLWXZYBTGA-LJAQVGFWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
696.9
MW (Da)
3.74
ALogP
9
HBA
4
HBD
152.5
PSA (Ų)
0.06
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL2501 | Ki | 10.64 | 10.64 | 0.0 | 1 |
| B2 bradykinin receptor CHEMBL3157 | Ki | 6.92 | 6.92 | 119.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Ki | = | 0.023 | nM | 10.64 | Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 b... | 12014954 |
| B2 bradykinin receptor | Ki | = | 119.0 | nM | 6.92 | 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 | 2 |
Data from ChEMBL 36 via Core Engine