Compound Detail
CHEMBL362749
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CC1(C)CC[C@]2(C(=O)NCCCC(=O)NCCCCCCNC(=O)CCCCC3SC[C@@H]4NC(=O)N[C@H]34)CC[C@]3(C)C(C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1
Basic Information
| ChEMBL ID | CHEMBL362749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQORIEFKNIFUEU-CMKSPPDMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
901.3
MW (Da)
7.62
ALogP
8
HBA
5
HBD
186.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.28 | 5.28 | 5260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 5260.0 | nM | 5.28 | Inhibitory concentration against proliferation of MCF-7 (ER Positive) breast can... | 15369396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15369396 | 10.1021/jm049727e | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine