Compound Detail
CHEMBL43510
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CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4oc(C)nc34)c2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL43510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGCJXJRNIIUTAT-NTEUORMPSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
581.5
MW (Da)
5.17
ALogP
6
HBA
2
HBD
113.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | IC50 | 6.42 | 6.42 | 380.0 | 2 |
| B2 bradykinin receptor CHEMBL3157 | IC50 | 6.07 | 5.9967 | 860.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 380.0 | nM | 6.42 | Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Brady... | 9767643 |
| B2 bradykinin receptor | IC50 | = | 380.0 | nM | 6.42 | In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 n... | 15027853 |
| B2 bradykinin receptor | IC50 | = | 860.0 | nM | 6.07 | Concentration required to inhibit specific binding of [3H]BK (1.2 nM) to A-431 c... | 9767643 |
| B2 bradykinin receptor | IC50 | = | 1100.0 | nM | 5.96 | Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 w... | 9767643 |
| B2 bradykinin receptor | IC50 | = | 1100.0 | nM | 5.96 | 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 |
| 15027853 | 10.1021/jm030159x | B2 bradykinin receptor | 2 |
Data from ChEMBL 36 via Core Engine