Compound Detail
CHEMBL503644
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(cc3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL503644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXVJTGLCCSFGAT-QNDDJFOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
576.5
MW (Da)
0.23
ALogP
13
HBA
4
HBD
171.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.18 | 5.18 | 6650.0 | 1 |
| KB CHEMBL398 | IC50 | 5.03 | 5.03 | 9250.0 | 1 |
| GLC4 cell line CHEMBL612707 | IC50 | 5.0 | 4.62 | 10000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 6650.0 | nM | 5.18 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 21570846 |
| KB | IC50 | = | 9250.0 | nM | 5.03 | Cytotoxicity against human KB cells after 72 hrs by MTT assay | 21570846 |
| GLC4 cell line | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxic effect against GLC4 (human small cell lung carcinoma cell line) using ... | 7783142 |
| GLC4 cell line | IC50 | = | 58000.0 | nM | 4.24 | Cytotoxic effect against GLC4 (human small cell lung carcinoma cell line) using ... | 7783142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7783142 | 10.1021/jm00012a010 | GLC4 cell line | 2 |
| 1602298 | 10.1021/np50079a015 | NON-PROTEIN TARGET | 1 |
| 1602298 | 10.1021/np50079a015 | HeLa | 1 |
| 21570846 | 10.1016/j.bmcl.2011.04.036 | HeLa | 1 |
| 21570846 | 10.1016/j.bmcl.2011.04.036 | KB | 1 |
Data from ChEMBL 36 via Core Engine