Compound Detail
CHEMBL98458
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CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2Cl)cn1
Basic Information
| ChEMBL ID | CHEMBL98458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUIRGIMLGXAZCO-RVDMUPIBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
699.6
MW (Da)
6.55
ALogP
8
HBA
2
HBD
135.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| B2 bradykinin receptor CHEMBL4111 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 1.2 | nM | 8.92 | Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the br... | 15139763 |
| B2 bradykinin receptor | IC50 | = | 1.2 | nM | 8.92 | Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expre... | 15139763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139763 | 10.1021/jm030468n | B2 bradykinin receptor | 4 |
Data from ChEMBL 36 via Core Engine