Compound Detail
CHEMBL5286285
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C[C@H]1[C@@H](OC/C(=N\O)O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL5286285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCGIDUVIAWXIHN-JBWWCSGRSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
623.7
MW (Da)
5.22
ALogP
12
HBA
1
HBD
124.9
PSA (Ų)
0.15
QED
3
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.26 | 7.26 | 55.0 | 2 |
| Melanoma cell line CHEMBL613892 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Ovarian cancer cell line CHEMBL613895 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Breast carcinoma cell CHEMBL614026 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 55.0 | nM | 7.26 | Antiproliferative activity against human Renal carcinoma cell | 31945642 |
| Ovarian cancer cell line | IC50 | = | 55.0 | nM | 7.26 | Antiproliferative activity against human Ovarian cancer cell line | 31945642 |
| Melanoma cell line | IC50 | = | 55.0 | nM | 7.26 | Antiproliferative activity against human Melanoma cell line | 31945642 |
| Unchecked | IC50 | = | 55.0 | nM | 7.26 | Antiproliferative activity against human leukaemia cell line | 31945642 |
| Breast carcinoma cell | IC50 | = | 55.0 | nM | 7.26 | Antiproliferative activity against human Breast cancer cell line | 31945642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31945642 | 10.1016/j.ejmech.2020.112044 | Unchecked | 2 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | Ovarian cancer cell line | 2 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | Melanoma cell line | 2 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | Breast carcinoma cell | 2 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | leukaemia cell line | 1 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | Prostatic carcinoma cell | 1 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | P388/ADR | 1 |
Data from ChEMBL 36 via Core Engine