Compound Detail
CHEMBL2112283
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CN(C)CCCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc32)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL2112283 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSKPGTTUWOXHBF-HKBQPEDESA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
706.9
MW (Da)
3.26
ALogP
9
HBA
4
HBD
169.3
PSA (Ų)
0.15
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.62
Ki 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| B2 bradykinin receptor CHEMBL2501 | IC50 | 8.62 | 7.8 | 2.4 | 2 |
| B2 bradykinin receptor CHEMBL2501 | Ki | 7.97 | 7.97 | 10.7 | 1 |
| B2 bradykinin receptor CHEMBL3157 | IC50 | 7.77 | 7.405 | 17.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Ki | = | 0.79 | nM | 9.1 | Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos... | 12014954 |
| B2 bradykinin receptor | IC50 | = | 2.4 | nM | 8.62 | Inhibition of Bradykinin receptor B2-mediated contractions of rat uterus smooth ... | 12014954 |
| B2 bradykinin receptor | Ki | = | 10.7 | nM | 7.97 | Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 b... | 12014954 |
| B2 bradykinin receptor | IC50 | = | 17.0 | nM | 7.77 | Antagonism of the [Ca2+] efflux actions of human Bradykinin receptor B2 (WI38 fi... | 12014954 |
| B2 bradykinin receptor | IC50 | = | 91.0 | nM | 7.04 | Antagonism of the [Ca2+] efflux actions of human Bradykinin receptor B2 (SK-N-SH... | 12014954 |
| B2 bradykinin receptor | IC50 | = | 105.0 | nM | 6.98 | Inhibition of increase in [Ca2+] efflux from NG108-15 cells caused by activation... | 12014954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12014954 | 10.1021/jm0111088 | B2 bradykinin receptor | 6 |
| 12014954 | 10.1021/jm0111088 | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine