Compound Detail
CHEMBL1907656
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CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC2Cc3ccccc3Cc3ccccc32)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL1907656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UREJLBKDINLTDV-FLDQDSGZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
708.9
MW (Da)
3.04
ALogP
9
HBA
4
HBD
152.2
PSA (Ų)
0.12
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| B2 bradykinin receptor CHEMBL2501 | Ki | 7.84 | 7.84 | 14.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Ki | = | 4.67 | nM | 8.33 | Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos... | 12014954 |
| B2 bradykinin receptor | Ki | = | 14.5 | nM | 7.84 | Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 b... | 12014954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12014954 | 10.1021/jm0111088 | B2 bradykinin receptor | 2 |
Data from ChEMBL 36 via Core Engine