Compound Detail
CHEMBL402831
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)[C@@](C)(O)C(F)(F)F)c(F)c2)no1
Basic Information
| ChEMBL ID | CHEMBL402831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVBQIDXHOLKEKQ-LILOVNGRSA-N |
4
Targets
7
Activities
2
Assay Types
15
PK Parameters
9
Publications
0
Known Names
Molecular Properties
490.8
MW (Da)
4.53
ALogP
6
HBA
2
HBD
101.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.3
IC50 1 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 9.3 | 9.07 | 0.5 | 3 |
| B1 bradykinin receptor CHEMBL4613 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| B1 bradykinin receptor CHEMBL4308 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| B1 bradykinin receptor CHEMBL4087 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| B1 bradykinin receptor CHEMBL4724 | Ki | 6.69 | 6.69 | 205.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.42 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.45 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 7.1 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 0.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 34.0 | % | Rattus norvegicus |
| F | 84.0 | % | Canis lupus familiaris |
| F | 52.0 | % | Macaca mulatta |
| F | 84.0 | % | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 17.0 | hr | Canis lupus familiaris |
| T1/2 | 11.0 | hr | Canis lupus familiaris |
| T1/2 | 1.3 | hr | Macaca mulatta |
| T1/2 | 11.0 | hr | Canis lupus familiaris |
| Vd | 0.51 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 0.5 | nM | 9.3 | Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expr... | 18722115 |
| B1 bradykinin receptor | Ki | = | 0.66 | nM | 9.18 | Binding affinity to human bradykinin B1 receptor expressed in CHO cells | 18061443 |
| B1 bradykinin receptor | Ki | = | 1.85 | nM | 8.73 | Binding affinity to monkey bradykinin B1 receptor expressed in CHO cells | 18061443 |
| B1 bradykinin receptor | Ki | = | 2.18 | nM | 8.66 | Binding affinity to rat bradykinin B1 receptor expressed in CHO cells | 18061443 |
| B1 bradykinin receptor | IC50 | = | 4.47 | nM | 8.35 | Binding affinity to human bradykinin B1 receptor by FLIPR assay | 18061443 |
| B1 bradykinin receptor | Ki | = | 13.0 | nM | 7.89 | Binding affinity to rabbit bradykinin B1 receptor expressed in CHO cells | 18061443 |
| B1 bradykinin receptor | Ki | = | 205.0 | nM | 6.69 | Binding affinity to dog bradykinin B1 receptor expressed in CHO cells | 18061443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18061443 | 10.1016/j.bmcl.2007.11.050 | B1 bradykinin receptor | 6 |
| 18061443 | 10.1016/j.bmcl.2007.11.050 | Canis familiaris | 6 |
| 18061443 | 10.1016/j.bmcl.2007.11.050 | Rattus norvegicus | 4 |
| 18061443 | 10.1016/j.bmcl.2007.11.050 | Rhesus monkey | 3 |
| 18722115 | 10.1016/j.bmcl.2008.07.126 | Canis familiaris | 3 |
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 18061443 | 10.1016/j.bmcl.2007.11.050 | LLC-PK1 | 2 |
| 18722115 | 10.1016/j.bmcl.2008.07.126 | ADMET | 2 |
| 18722115 | 10.1016/j.bmcl.2008.07.126 | B1 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine