Compound Detail
CHEMBL189987
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COc1cccc2c(=O)c3c(O)cc4c(c3oc12)[C@@H]1OC[C@](O)(CCl)[C@@H]1O4
Basic Information
| ChEMBL ID | CHEMBL189987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVJMWPNSGCTYME-IPMKNSEASA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
390.8
MW (Da)
2.46
ALogP
7
HBA
2
HBD
98.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| COLO 320 CHEMBL614257 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.42 | 5.42 | 3760.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.15 | 5.15 | 7130.0 | 1 |
| NCI-H522 CHEMBL614387 | IC50 | 5.15 | 5.15 | 7140.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| COLO 320 | IC50 | = | 900.0 | nM | 6.05 | Inhibitory concentration against COLO 320 cell line | 15828838 |
| MIA PaCa-2 | IC50 | = | 3760.0 | nM | 5.42 | Inhibitory concentration against MIA PaCa cell line | 15828838 |
| NCI-H522 | IC50 | = | 7140.0 | nM | 5.15 | Inhibitory concentration against H522 cell line | 15828838 |
| HT-29 | IC50 | = | 7130.0 | nM | 5.15 | Inhibitory concentration against HT-29 cell line | 15828838 |
| HeLa | IC50 | = | 7500.0 | nM | 5.12 | Inhibitory concentration against HeLa cell line | 15828838 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828838 | 10.1021/jm049299c | COLO 320 | 1 |
| 15828838 | 10.1021/jm049299c | NCI-H522 | 1 |
| 15828838 | 10.1021/jm049299c | HT-29 | 1 |
| 15828838 | 10.1021/jm049299c | MIA PaCa-2 | 1 |
| 15828838 | 10.1021/jm049299c | HeLa | 1 |
| 15828838 | 10.1021/jm049299c | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine