Compound Detail
CHEMBL359553
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O=C(C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(C2=NCCN2)cc1
Basic Information
| ChEMBL ID | CHEMBL359553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYVOFUHXLRVWII-MUUNZHRXSA-N |
4
Targets
7
Activities
3
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
567.7
MW (Da)
3.45
ALogP
6
HBA
3
HBD
120.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 10.7
IC50 1 meas. best 10.4
Kd 1 meas. best 10.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Kd | 10.82 | 10.82 | 0.0 | 1 |
| B1 bradykinin receptor CHEMBL4308 | Ki | 10.7 | 10.7 | 0.0 | 2 |
| B1 bradykinin receptor CHEMBL4308 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
| B1 bradykinin receptor CHEMBL4087 | Ki | 10.3 | 10.3 | 0.1 | 1 |
| B1 bradykinin receptor CHEMBL4724 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| B1 bradykinin receptor CHEMBL4613 | Ki | 7.47 | 7.47 | 34.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.333 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Kd | = | 0.015 | nM | 10.82 | Equilibrium dissociation constant of the [35S]- radiolabeled compound against hu... | 15546726 |
| B1 bradykinin receptor | Ki | = | 0.02 | nM | 10.7 | Binding affinity of the [35S]- radiolabeled compound to human Bradykinin recepto... | 15546726 |
| B1 bradykinin receptor | Ki | = | 0.02 | nM | 10.7 | Binding affinity of the [35S]- radiolabeled compound to rhesus monkey Bradykinin... | 15546726 |
| B1 bradykinin receptor | IC50 | = | 0.04 | nM | 10.4 | Antagonist activity against human Bradykinin receptor B1 was determined in a flu... | 15546726 |
| B1 bradykinin receptor | Ki | = | 0.05 | nM | 10.3 | Binding affinity of the [35S]- radiolabeled compound to rabbit Bradykinin recept... | 15546726 |
| B1 bradykinin receptor | Ki | = | 0.5 | nM | 9.3 | Binding affinity of the [35S]- radiolabeled compound to dog Bradykinin receptor ... | 15546726 |
| B1 bradykinin receptor | Ki | = | 34.0 | nM | 7.47 | Binding affinity of the [35S]- radiolabeled compound to rat Bradykinin receptor ... | 15546726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15546726 | 10.1016/j.bmcl.2004.09.074 | B1 bradykinin receptor | 8 |
| 15546726 | 10.1016/j.bmcl.2004.09.074 | ADMET | 2 |
| 15546726 | 10.1016/j.bmcl.2004.09.074 | B2 bradykinin receptor | 1 |
| 15546726 | 10.1016/j.bmcl.2004.09.074 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine