Compound Detail
CHEMBL3398371
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C=C1[C@@H](OC/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@]4(C)OC[C@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL3398371 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUJWWEPVYORFJP-YWBUYCSRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
788.8
MW (Da)
4.11
ALogP
14
HBA
1
HBD
187.3
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 190.0 | nM | 6.72 | Antiproliferative activity against human A2780/TAX cells assessed as growth inhi... | 25682561 |
| ADMET | IC50 | = | 6600.0 | nM | 5.18 | Antiproliferative activity against mouse NIH/3T3 cells assessed as growth inhibi... | 25682561 |
| A549 | IC50 | = | 15000.0 | nM | 4.82 | Antiproliferative activity against human A549 cells assessed as growth inhibitio... | 25682561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25682561 | 10.1016/j.bmcl.2015.01.056 | NON-PROTEIN TARGET | 5 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | ATP-dependent translocase ABCB1 | 2 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | MCF7 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | SW480 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | A549 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | HepG2 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | A2780 | 1 |
| 25682561 | 10.1016/j.bmcl.2015.01.056 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine