Compound Detail
CHEMBL5273996
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COc1cc(/C=C/C(=O)N2CCN(c3ccc(Nc4ncc5c(C)c(C(C)=O)c(=O)n(C6CCCC6)c5n4)nc3)CC2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL5273996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWAPYMIUBJKXFQ-UKTHLTGXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
623.7
MW (Da)
4.63
ALogP
11
HBA
2
HBD
142.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.05 | 5.05 | 8880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 8880.0 | nM | 5.05 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 37011445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37011445 | 10.1016/j.bmc.2023.117263 | MDA-MB-231 | 1 |
| 37011445 | 10.1016/j.bmc.2023.117263 | A549 | 1 |
| 37011445 | 10.1016/j.bmc.2023.117263 | MCF7 | 1 |
| 37011445 | 10.1016/j.bmc.2023.117263 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine