Compound Detail
CHEMBL3780002
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)NCCCNC(=O)Cn1cc(F)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL3780002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDQBKMLMOAUDNL-ZCXSQJBPSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
654.6
MW (Da)
1.19
ALogP
12
HBA
3
HBD
185.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.28 | 5.28 | 5260.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.93 | 4.93 | 11700.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.8 | 4.8 | 15780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 5260.0 | nM | 5.28 | Cytotoxicity against human HCT8 cells assessed as growth inhibition after 48 hrs... | 26873416 |
| A549 | IC50 | = | 11700.0 | nM | 4.93 | Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... | 26873416 |
| HeLa | IC50 | = | 15780.0 | nM | 4.8 | 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