Compound Detail
CHEMBL543070
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Cc1cc(-n2cccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl
Basic Information
| ChEMBL ID | CHEMBL543070 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTFZUQDQGBRZML-YFMOEUEHSA-N |
| Parent Compound | CHEMBL1191908 |
| Active Moiety | CHEMBL1191908 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
671.6
MW (Da)
6.11
ALogP
7
HBA
1
HBD
109.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | IC50 | 9.74 | 9.74 | 0.2 | 1 |
| B2 bradykinin receptor CHEMBL4111 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 0.18 | nM | 9.74 | In vitro inhibitory activity towards human bradykinin receptor B2 expressed in C... | 15027853 |
| B2 bradykinin receptor | IC50 | = | 3.3 | nM | 8.48 | In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 n... | 15027853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15027853 | 10.1021/jm030159x | B2 bradykinin receptor | 2 |
Data from ChEMBL 36 via Core Engine