Compound Detail
CHEMBL3143949
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CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(C)C)cc(C)nc34)c2Cl)cc1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL3143949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWFWDMUHOKXGRZ-RPVSWQTKSA-N |
| Parent Compound | CHEMBL1193123 |
| Active Moiety | CHEMBL1193123 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
634.6
MW (Da)
5.65
ALogP
6
HBA
2
HBD
103.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | IC50 | 8.74 | 8.74 | 1.8 | 2 |
| B2 bradykinin receptor CHEMBL3157 | IC50 | 8.49 | 8.49 | 3.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 1.8 | nM | 8.74 | Inhibition of specific binding of [3H]BK at 0.06 nM to bradykinin receptor B2 in... | 15115408 |
| B2 bradykinin receptor | IC50 | = | 1.8 | nM | 8.74 | In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 n... | 15027853 |
| B2 bradykinin receptor | IC50 | = | 3.2 | nM | 8.49 | Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2... | 15115408 |
| B2 bradykinin receptor | IC50 | = | 3.2 | nM | 8.49 | In vitro inhibitory activity towards human bradykinin receptor B2 expressed in C... | 15027853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15115408 | 10.1021/jm030326t | B2 bradykinin receptor | 2 |
| 15027853 | 10.1021/jm030159x | B2 bradykinin receptor | 2 |
Data from ChEMBL 36 via Core Engine