Compound Detail
CHEMBL329762
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COc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc2n1Cc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL329762 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXMCFJQQOFOBKN-RVDMUPIBSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
688.6
MW (Da)
5.52
ALogP
9
HBA
2
HBD
140.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | IC50 | 9.17 | 9.165 | 0.7 | 2 |
| B2 bradykinin receptor CHEMBL4111 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 0.68 | nM | 9.17 | Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expre... | 15139763 |
| B2 bradykinin receptor | IC50 | = | 0.69 | nM | 9.16 | Agonist activity at bradykinin B2 receptor (unknown origin) | 33139111 |
| B2 bradykinin receptor | IC50 | = | 6.3 | nM | 8.2 | Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the br... | 15139763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139763 | 10.1021/jm030468n | B2 bradykinin receptor | 2 |
| 15139763 | 10.1021/jm030468n | WI-38 | 2 |
| 33139111 | 10.1016/j.ejmech.2020.112948 | B2 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine