Compound Detail
CHEMBL3780449
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COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)CCC(=O)NCCCCCCNC(=O)Cn1cc(F)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL3780449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVEUGIVVWJCONA-PBDPYEFFSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
752.8
MW (Da)
2.08
ALogP
13
HBA
3
HBD
202.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.0 | 6.0 | 1010.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.39 | 5.39 | 4030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 270.0 | nM | 6.57 | Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... | 26873416 |
| HepG2 | IC50 | = | 450.0 | nM | 6.35 | Cytotoxicity against human HepG2 cells assessed as growth inhibition after 48 hr... | 26873416 |
| NON-PROTEIN TARGET | IC50 | = | 1010.0 | nM | 6.0 | Cytotoxicity against human HCT8 cells assessed as growth inhibition after 48 hrs... | 26873416 |
| HeLa | IC50 | = | 4030.0 | nM | 5.39 | 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 | A549 | 18 |
| 28129979 | 10.1016/j.bmcl.2017.01.051 | HUVEC | 8 |
| 26873416 | 10.1016/j.bmcl.2016.02.013 | HeLa | 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 |
| 28129979 | 10.1016/j.bmcl.2017.01.051 | Unchecked | 1 |
| 28129979 | 10.1016/j.bmcl.2017.01.051 | Catenin beta-1 | 1 |
| 28129979 | 10.1016/j.bmcl.2017.01.051 | Chorioallantoic membrane | 1 |
| 28129979 | 10.1016/j.bmcl.2017.01.051 | WI-38 | 1 |
Data from ChEMBL 36 via Core Engine