Compound Detail
CHEMBL1956855
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Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCN)CC5)CCOCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1956855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOGLMCFKWQOTGR-SNYZSRNZSA-N |
| Parent Compound | CHEMBL1963557 |
| Active Moiety | CHEMBL1963557 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
721.7
MW (Da)
3.30
ALogP
9
HBA
3
HBD
170.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 9.14
Ki 1 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | Ki | 10.3 | 10.3 | 0.1 | 1 |
| B2 bradykinin receptor CHEMBL3157 | Kd | 9.14 | 9.14 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Ki | = | 0.05012 | nM | 10.3 | Displacement of [3H]-Bradykinin from human bradykinin B2 receptor expressed in C... | 22342268 |
| B2 bradykinin receptor | Kd | = | 0.7244 | nM | 9.14 | 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