Compound Detail
CHEMBL4754189
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CNC(=O)c1ccc(/C=C/C(=O)NCc2cn(-c3ccc(Cl)c(CNc4cccc5c(OCc6ccccn6)cc(C)nc45)c3Cl)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4754189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCRVWDAKDGNJKU-LFIBNONCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
707.6
MW (Da)
6.71
ALogP
9
HBA
3
HBD
135.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 430.0 | nM | 6.37 | Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... | 33139111 |
| MCF7 | IC50 | = | 730.0 | nM | 6.14 | Antiproliferative activity against human MCF7 cells assessed as cell viability a... | 33139111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33139111 | 10.1016/j.ejmech.2020.112948 | MCF7 | 1 |
| 33139111 | 10.1016/j.ejmech.2020.112948 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine