Compound Detail
CHEMBL3343409
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CC1(C)O[C@@H]2[C@H](O1)[C@@H](O)[P@@](=O)(c1ccccc1)O[C@@H]2[C@H]1COC(C)(C)O1
Basic Information
| ChEMBL ID | CHEMBL3343409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAKXAOVRUMEYMV-MDBOQZRESA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
1.98
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-431 CHEMBL614069 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.24 | 5.0533 | 5810.0 | 3 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.94 | 4.94 | 11560.0 | 1 |
| SNB-75 CHEMBL614451 | IC50 | 4.79 | 4.79 | 16120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-431 | IC50 | = | 770.0 | nM | 6.11 | Antiproliferative activity against human A431 cells after 48 to 72 hrs by MTT as... | 25211466 |
| MDA-MB-231 | IC50 | = | 5600.0 | nM | 5.25 | Antiproliferative activity against human MDA-MB-231 cells after 48 to 72 hrs by ... | 25211466 |
| NON-PROTEIN TARGET | IC50 | = | 5810.0 | nM | 5.24 | Antiproliferative activity against human Gli7 cells after 48 to 72 hrs by MTT as... | 25211466 |
| NON-PROTEIN TARGET | IC50 | = | 10380.0 | nM | 4.98 | Antiproliferative activity against mouse B16F10 cells after 48 to 72 hrs by MTT ... | 25211466 |
| MDA-MB-435 | IC50 | = | 11560.0 | nM | 4.94 | Antiproliferative activity against human MDA-MB-435 cells after 48 to 72 hrs by ... | 25211466 |
| NON-PROTEIN TARGET | IC50 | = | 11420.0 | nM | 4.94 | Antiproliferative activity against human Gli4F11 cells after 48 to 72 hrs by MTT... | 25211466 |
| SNB-75 | IC50 | = | 16120.0 | nM | 4.79 | Antiproliferative activity against human SNB75 cells after 48 to 72 hrs by MTT a... | 25211466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25211466 | 10.1021/jm500522y | NON-PROTEIN TARGET | 5 |
| 25211466 | 10.1021/jm500522y | A-431 | 1 |
| 25211466 | 10.1021/jm500522y | MDA-MB-231 | 1 |
| 25211466 | 10.1021/jm500522y | MDA-MB-435 | 1 |
| 25211466 | 10.1021/jm500522y | DU-145 | 1 |
| 25211466 | 10.1021/jm500522y | C6 | 1 |
| 25211466 | 10.1021/jm500522y | SNB-75 | 1 |
Data from ChEMBL 36 via Core Engine