Compound Detail
CHEMBL288603
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CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc(C)n4C)c2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL288603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDDWGKWJXGDIOC-XNTDXEJSSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
594.5
MW (Da)
4.92
ALogP
6
HBA
2
HBD
105.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | IC50 | 8.04 | 8.04 | 9.1 | 2 |
| B2 bradykinin receptor CHEMBL3157 | IC50 | 7.37 | 7.2367 | 43.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 9.1 | nM | 8.04 | Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Brady... | 9767643 |
| B2 bradykinin receptor | IC50 | = | 9.1 | nM | 8.04 | In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 n... | 15027853 |
| B2 bradykinin receptor | IC50 | = | 43.0 | nM | 7.37 | Concentration required to inhibit specific binding of [3H]BK (1.2 nM) to A-431 c... | 9767643 |
| B2 bradykinin receptor | IC50 | = | 67.0 | nM | 7.17 | Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 w... | 9767643 |
| B2 bradykinin receptor | IC50 | = | 67.0 | nM | 7.17 | 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