Compound Detail
CHEMBL1808972
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CC(=O)OC[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1808972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBKRLGNYGZWIQK-DSCVKUBOSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
381.3
MW (Da)
-1.41
ALogP
9
HBA
5
HBD
154.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DU-145 CHEMBL613508 | IC50 | 7.22 | 7.22 | 60.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 7.16 | 7.16 | 70.0 | 2 |
| BXPC-3 CHEMBL614530 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DU-145 | IC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human DU145 cells assessed as viable cells af... | 21757350 |
| DU-145 | IC50 | = | 60.0 | nM | 7.22 | Cytotoxicity against human DU145 cells | 25108300 |
| BXPC-3 | IC50 | = | 70.0 | nM | 7.16 | Antiproliferative activity against human BxPC3 cells assessed as viable cells af... | 21757350 |
| NCI-H460 | IC50 | = | 70.0 | nM | 7.16 | Antiproliferative activity against human NCI-H460 cells assessed as viable cells... | 21757350 |
| NCI-H460 | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human NCI-H460 cells | 25108300 |
| NON-PROTEIN TARGET | IC50 | = | 70.0 | nM | 7.16 | Cytotoxicity against human BxPC3 cells | 25108300 |
| MCF7 | IC50 | = | 520.0 | nM | 6.28 | Antiproliferative activity against human MCF7 cells assessed as viable cells aft... | 21757350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21757350 | 10.1016/j.bmcl.2011.06.068 | BXPC-3 | 1 |
| 21757350 | 10.1016/j.bmcl.2011.06.068 | DU-145 | 1 |
| 21757350 | 10.1016/j.bmcl.2011.06.068 | NCI-H460 | 1 |
| 21757350 | 10.1016/j.bmcl.2011.06.068 | MCF7 | 1 |
| 25108300 | 10.1016/j.bmcl.2014.07.034 | NCI-H460 | 1 |
| 25108300 | 10.1016/j.bmcl.2014.07.034 | DU-145 | 1 |
| 25108300 | 10.1016/j.bmcl.2014.07.034 | NON-PROTEIN TARGET | 1 |
| 25108300 | 10.1016/j.bmcl.2014.07.034 | HeLa | 1 |
| 25108300 | 10.1016/j.bmcl.2014.07.034 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine