Compound Detail
CHEMBL218427
FASITIBANT 🧪 Phase II
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🧪 Phase II
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1
Basic Information
| ChEMBL ID | CHEMBL218427 |
| Name | FASITIBANT |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | FQVSDHOWSLEEKJ-LJAQVGFWSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
4
Known Names
1
Indications
Molecular Properties
764.8
MW (Da)
4.05
ALogP
8
HBA
2
HBD
144.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Osteoarthritis, Knee
Activity Summary
Kd 2 meas. best 10.3
Ki 2 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | Kd | 10.3 | 10.3 | 0.1 | 2 |
| B2 bradykinin receptor CHEMBL3157 | Ki | 10.3 | 10.3 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Kd | = | 0.05012 | nM | 10.3 | Antagonist potency at human bradykinin B2 receptor assessed as effect on inosito... | 17266207 |
| B2 bradykinin receptor | Kd | = | 0.05012 | nM | 10.3 | Antagonist activity at human bradykinin B2 receptor expressed in dhfr-deficient ... | 22342268 |
| B2 bradykinin receptor | Ki | = | 0.05012 | nM | 10.3 | Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cell... | 17266207 |
| B2 bradykinin receptor | Ki | = | 0.05012 | nM | 10.3 | Displacement of [3H]-Bradykinin from human bradykinin B2 receptor expressed in C... | 22342268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17266207 | 10.1021/jm061143k | B2 bradykinin receptor | 6 |
| 22342268 | 10.1016/j.bmc.2012.01.036 | B2 bradykinin receptor | 5 |
| 17266207 | 10.1021/jm061143k | Muscarinic acetylcholine receptor | 1 |
| 17266207 | 10.1021/jm061143k | Unchecked | 1 |
| 17266207 | 10.1021/jm061143k | B1 bradykinin receptor | 1 |
| 22342268 | 10.1016/j.bmc.2012.01.036 | B1 bradykinin receptor | 1 |
| 22342268 | 10.1016/j.bmc.2012.01.036 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine