Compound Detail
CHEMBL3781256
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)N1CCN(C(=O)Cn2cc(F)c(=O)[nH]c2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL3781256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFCRRMHDBAZXNG-FYCNXDEQSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
666.6
MW (Da)
1.24
ALogP
12
HBA
1
HBD
167.9
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.62 | 5.62 | 2410.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.95 | 4.95 | 11190.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.84 | 4.84 | 14330.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.75 | 4.75 | 17620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 2410.0 | nM | 5.62 | Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... | 26873416 |
| HeLa | IC50 | = | 11190.0 | nM | 4.95 | Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs... | 26873416 |
| HepG2 | IC50 | = | 14330.0 | nM | 4.84 | Cytotoxicity against human HepG2 cells assessed as growth inhibition after 48 hr... | 26873416 |
| NON-PROTEIN TARGET | IC50 | = | 17620.0 | nM | 4.75 | Cytotoxicity against human HCT8 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