Compound Detail
CHEMBL542836
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CCc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc2n1C.Cl
Basic Information
| ChEMBL ID | CHEMBL542836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIMOOGSFOAPLJW-YFMOEUEHSA-N |
| Parent Compound | CHEMBL1191700 |
| Active Moiety | CHEMBL1191700 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
608.5
MW (Da)
5.17
ALogP
6
HBA
2
HBD
105.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | IC50 | 8.06 | 8.06 | 8.7 | 2 |
| B2 bradykinin receptor CHEMBL3157 | IC50 | 7.66 | 7.66 | 22.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 8.7 | nM | 8.06 | Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Brady... | 9767643 |
| B2 bradykinin receptor | IC50 | = | 8.7 | nM | 8.06 | In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 n... | 15027853 |
| B2 bradykinin receptor | IC50 | = | 22.0 | nM | 7.66 | Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 w... | 9767643 |
| B2 bradykinin receptor | IC50 | = | 22.0 | nM | 7.66 | 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 | 2 |
| 15027853 | 10.1021/jm030159x | B2 bradykinin receptor | 2 |
| 9767643 | 10.1021/jm980300f | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine