Compound Detail
CHEMBL130517
FR-173657 Enter ChEMBL ID:
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CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1
Basic Information
| ChEMBL ID | CHEMBL130517 |
| Name | FR-173657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCKWRUGRUFVXGC-NTEUORMPSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
592.5
MW (Da)
5.57
ALogP
6
HBA
2
HBD
113.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | IC50 | 9.34 | 9.34 | 0.5 | 2 |
| B2 bradykinin receptor CHEMBL3157 | IC50 | 8.85 | 8.85 | 1.4 | 3 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 0.46 | nM | 9.34 | Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Brady... | 9767643 |
| B2 bradykinin receptor | IC50 | = | 0.46 | nM | 9.34 | Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea... | 9804698 |
| B2 bradykinin receptor | IC50 | = | 1.4 | nM | 8.85 | Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 w... | 9767643 |
| B2 bradykinin receptor | IC50 | = | 1.4 | nM | 8.85 | Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin rec... | 9804698 |
| B2 bradykinin receptor | IC50 | = | 1.4 | nM | 8.85 | Displacement of [3H]bradykinin from human recombinant B2 receptor expressed in H... | 19552431 |
| MDA-MB-231 | IC50 | = | 20000.0 | nM | 4.7 | Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... | 33139111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9767643 | 10.1021/jm980300f | B2 bradykinin receptor | 2 |
| 9767643 | 10.1021/jm980300f | Cavia porcellus | 2 |
| 9804698 | 10.1021/jm980330i | B2 bradykinin receptor | 2 |
| 9804698 | 10.1021/jm980330i | Cavia porcellus | 1 |
| 19552431 | 10.1021/jm9002445 | B2 bradykinin receptor | 1 |
| 33139111 | 10.1016/j.ejmech.2020.112948 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine