Compound Detail
CHEMBL3343646
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CC1(C)O[C@@H]2[C@H](O1)[C@@H](N)[P@](=O)(c1ccccc1)O[C@@H]2[C@H]1COC(C)(C)O1
Basic Information
| ChEMBL ID | CHEMBL3343646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSSBDFDKGKVQQL-KLIJIXSESA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
1.95
ALogP
7
HBA
1
HBD
89.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.99 | 5.5467 | 1020.0 | 3 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.94 | 5.94 | 1160.0 | 1 |
| SNB-75 CHEMBL614451 | IC50 | 5.53 | 5.53 | 2960.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.38 | 5.38 | 4150.0 | 1 |
| C6 CHEMBL614657 | IC50 | 4.61 | 4.61 | 24420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1020.0 | nM | 5.99 | Antiproliferative activity against mouse B16F10 cells after 48 to 72 hrs by MTT ... | 25211466 |
| MDA-MB-435 | IC50 | = | 1160.0 | nM | 5.94 | Antiproliferative activity against human MDA-MB-435 cells after 48 to 72 hrs by ... | 25211466 |
| NON-PROTEIN TARGET | IC50 | = | 1370.0 | nM | 5.86 | Antiproliferative activity against human Gli4F11 cells after 48 to 72 hrs by MTT... | 25211466 |
| SNB-75 | IC50 | = | 2960.0 | nM | 5.53 | Antiproliferative activity against human SNB75 cells after 48 to 72 hrs by MTT a... | 25211466 |
| MDA-MB-231 | IC50 | = | 4150.0 | nM | 5.38 | Antiproliferative activity against human MDA-MB-231 cells after 48 to 72 hrs by ... | 25211466 |
| NON-PROTEIN TARGET | IC50 | = | 16310.0 | nM | 4.79 | Antiproliferative activity against human HuH7 cells after 48 to 72 hrs by MTT as... | 25211466 |
| C6 | IC50 | = | 24420.0 | nM | 4.61 | Antiproliferative activity against rat C6 cells after 48 to 72 hrs by MTT assay | 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