Compound Detail
CHEMBL538732
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
CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL538732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMEYURXQZDMCTC-FNXZNAJJSA-N |
| Parent Compound | CHEMBL1189415 |
| Active Moiety | CHEMBL1189415 |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
659.4
MW (Da)
5.44
ALogP
6
HBA
2
HBD
105.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | IC50 | 9.3 | 9.3 | 0.5 | 3 |
| B2 bradykinin receptor CHEMBL3157 | IC50 | 8.82 | 8.435 | 1.5 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 0.5 | nM | 9.3 | Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Brady... | 9767643 |
| B2 bradykinin receptor | IC50 | = | 0.5 | nM | 9.3 | Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Brady... | 9767642 |
| B2 bradykinin receptor | IC50 | = | 0.5 | nM | 9.3 | In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 n... | 15027853 |
| B2 bradykinin receptor | IC50 | = | 1.5 | nM | 8.82 | Concentration required to inhibit specific binding of [3H]BK (1.2 nM) to A-431 c... | 9767643 |
| B2 bradykinin receptor | IC50 | = | 1.5 | nM | 8.82 | Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 ... | 9767642 |
| B2 bradykinin receptor | IC50 | = | 9.0 | nM | 8.05 | Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 w... | 9767643 |
| B2 bradykinin receptor | IC50 | = | 9.0 | nM | 8.05 | In vitro inhibitory activity towards human bradykinin receptor B2 expressed in C... | 15027853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9767643 | 10.1021/jm980300f | B2 bradykinin receptor | 3 |
| 9767642 | 10.1021/jm980214f | B2 bradykinin receptor | 2 |
| 9767642 | 10.1021/jm980214f | Cavia porcellus | 2 |
| 15027853 | 10.1021/jm030159x | B2 bradykinin receptor | 2 |
Data from ChEMBL 36 via Core Engine