Compound Detail
CHEMBL3781120
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COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)CCC(=O)N1CCN(C(=O)Cn2cc(F)c(=O)[nH]c2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL3781120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYNXHMAWMSOGTO-IDFCWKQJSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
722.7
MW (Da)
0.96
ALogP
13
HBA
1
HBD
185.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.04 | 5.04 | 9010.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.94 | 4.94 | 11520.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.82 | 4.82 | 14980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 1350.0 | nM | 5.87 | Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... | 26873416 |
| NON-PROTEIN TARGET | IC50 | = | 9010.0 | nM | 5.04 | Cytotoxicity against human HCT8 cells assessed as growth inhibition after 48 hrs... | 26873416 |
| HepG2 | IC50 | = | 11520.0 | nM | 4.94 | Cytotoxicity against human HepG2 cells assessed as growth inhibition after 48 hr... | 26873416 |
| HeLa | IC50 | = | 14980.0 | nM | 4.82 | Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs... | 26873416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26873416 | 10.1016/j.bmcl.2016.02.013 | HeLa | 1 |
| 26873416 | 10.1016/j.bmcl.2016.02.013 | A549 | 1 |
| 26873416 | 10.1016/j.bmcl.2016.02.013 | NON-PROTEIN TARGET | 1 |
| 26873416 | 10.1016/j.bmcl.2016.02.013 | HepG2 | 1 |
| 26873416 | 10.1016/j.bmcl.2016.02.013 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine