Compound Detail
CHEMBL3397058
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CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL3397058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGWGQEYABFGJID-UVDBIDMBSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
938.0
MW (Da)
1.89
ALogP
17
HBA
7
HBD
274.1
PSA (Ų)
0.06
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.19 | 5.63 | 640.0 | 2 |
| A2780 CHEMBL614004 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.06 | 4.06 | 86900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... | 28240909 |
| NON-PROTEIN TARGET | IC50 | = | 640.0 | nM | 6.19 | Antiproliferative activity against human A549/CDDP cells assessed as growth inhi... | 25682561 |
| A2780 | IC50 | = | 1500.0 | nM | 5.82 | Antiproliferative activity against human A2780 cells assessed as growth inhibiti... | 25682561 |
| NON-PROTEIN TARGET | IC50 | = | 8500.0 | nM | 5.07 | Antiproliferative activity against human HCT8 cells assessed as growth inhibitio... | 25682561 |
| A549 | IC50 | = | 19000.0 | nM | 4.72 | Antiproliferative activity against human A549 cells assessed as growth inhibitio... | 25682561 |
| Unchecked | IC50 | = | 86900.0 | nM | 4.06 | Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alp... | 28240909 |
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 | 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 |
| 28240909 | 10.1021/acs.jnatprod.7b00006 | Unchecked | 1 |
| 28240909 | 10.1021/acs.jnatprod.7b00006 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine