Compound Detail
CHEMBL1956864
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Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+](C)(CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1956864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCAXJJPBLHJFLG-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1963558 |
| Active Moiety | CHEMBL1963558 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
764.9
MW (Da)
6.12
ALogP
6
HBA
1
HBD
97.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.5
Ki 1 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| B2 bradykinin receptor CHEMBL3157 | Kd | 8.5 | 8.5 | 3.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Ki | = | 0.03981 | nM | 10.4 | Displacement of [3H]-Bradykinin from human bradykinin B2 receptor expressed in C... | 22342268 |
| B2 bradykinin receptor | Kd | = | 3.162 | nM | 8.5 | Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient ... | 22342268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22342268 | 10.1016/j.bmc.2012.01.036 | B2 bradykinin receptor | 2 |
| 22342268 | 10.1016/j.bmc.2012.01.036 | B1 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine