Compound Detail
CHEMBL99869
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CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL99869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFMDLMSUZMRKKH-SFQUDFHCSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
698.6
MW (Da)
6.56
ALogP
7
HBA
2
HBD
122.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | IC50 | 9.39 | 9.39 | 0.4 | 3 |
| B2 bradykinin receptor CHEMBL4111 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.67 | 5.67 | 2140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 0.41 | nM | 9.39 | Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expre... | 15139763 |
| B2 bradykinin receptor | IC50 | = | 0.41 | nM | 9.39 | Displacement of [3H]BK from cloned human B2 bradykinin receptor expressed in CHO... | 26390077 |
| B2 bradykinin receptor | IC50 | = | 0.41 | nM | 9.39 | Agonist activity at bradykinin B2 receptor (unknown origin) | 33139111 |
| B2 bradykinin receptor | IC50 | = | 2.3 | nM | 8.64 | Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the br... | 15139763 |
| MDA-MB-231 | IC50 | = | 80.0 | nM | 7.1 | Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... | 33139111 |
| MCF7 | IC50 | = | 2140.0 | nM | 5.67 | Antiproliferative activity against human MCF7 cells assessed as cell viability a... | 33139111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139763 | 10.1021/jm030468n | B2 bradykinin receptor | 5 |
| 15139763 | 10.1021/jm030468n | WI-38 | 2 |
| 26390077 | 10.1021/acs.jmedchem.5b00982 | B2 bradykinin receptor | 1 |
| 33139111 | 10.1016/j.ejmech.2020.112948 | MCF7 | 1 |
| 33139111 | 10.1016/j.ejmech.2020.112948 | MDA-MB-231 | 1 |
| 33139111 | 10.1016/j.ejmech.2020.112948 | B2 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine