Compound Detail
CHEMBL207939
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Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@@H]4C(=O)NCCCNC(=O)c4ccc(C(=N)N)cc4)c3Cl)c2n1
Basic Information
| ChEMBL ID | CHEMBL207939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUHBBTKJWIBQMY-HHHXNRCGSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
1
Known Names
Molecular Properties
711.7
MW (Da)
5.11
ALogP
7
HBA
4
HBD
167.6
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 9.5
Ki 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | Kd | 9.5 | 9.5 | 0.3 | 1 |
| B2 bradykinin receptor CHEMBL3157 | Kd | 9.4 | 9.4 | 0.4 | 1 |
| B2 bradykinin receptor CHEMBL3157 | Ki | 9.4 | 9.25 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Kd | = | 0.3162 | nM | 9.5 | Antagonist potency on BK-induced contraction of guinea pig ileum longitudinal sm... | 17266207 |
| B2 bradykinin receptor | Kd | = | 0.3981 | nM | 9.4 | Antagonist potency at human bradykinin B2 receptor assessed as effect on inosito... | 17266207 |
| B2 bradykinin receptor | Ki | = | 0.3981 | nM | 9.4 | Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cell... | 17266207 |
| B2 bradykinin receptor | Ki | = | 0.7943 | nM | 9.1 | Displacement of [3H]BK from human B2 receptor transfected in CHO cells | 16759102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17266207 | 10.1021/jm061143k | B2 bradykinin receptor | 6 |
| 16759102 | 10.1021/jm060137l | B2 bradykinin receptor | 1 |
| 16759102 | 10.1021/jm060137l | B1 bradykinin receptor | 1 |
| 17266207 | 10.1021/jm061143k | B1 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine