Compound Detail
CHEMBL3342632
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O=C1C(Cl)=CC2(Oc3cccc4cccc(c34)O2)[C@]23O[C@]12[C@H](O)CCC3=O
Basic Information
| ChEMBL ID | CHEMBL3342632 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDRDVNRYLTWNLC-XMCHAPAWSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
384.8
MW (Da)
2.24
ALogP
6
HBA
1
HBD
85.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.6 | 5.52 | 2500.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human A2780 cells by MTT assay | 25237727 |
| A549 | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human A549 cells by MTT assay | 25237727 |
| NON-PROTEIN TARGET | IC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against human Bel7402 cells by MTT assay | 25237727 |
| NON-PROTEIN TARGET | IC50 | = | 2600.0 | nM | 5.58 | Cytotoxicity against human BGC823 cells by MTT assay | 25237727 |
| NON-PROTEIN TARGET | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity against human HCT8 cells by MTT assay | 25237727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25237727 | 10.1021/np400988a | NON-PROTEIN TARGET | 3 |
| 25237727 | 10.1021/np400988a | Pseudomonas | 1 |
| 25237727 | 10.1021/np400988a | Ralstonia solanacearum | 1 |
| 25237727 | 10.1021/np400988a | Staphylococcus haemolyticus | 1 |
| 25237727 | 10.1021/np400988a | Agrobacterium tumefaciens | 1 |
| 25237727 | 10.1021/np400988a | Bacillus subtilis | 1 |
| 25237727 | 10.1021/np400988a | Xanthomonas vesicatoria | 1 |
| 25237727 | 10.1021/np400988a | Pyricularia oryzae | 1 |
| 25237727 | 10.1021/np400988a | A549 | 1 |
| 25237727 | 10.1021/np400988a | A2780 | 1 |
Data from ChEMBL 36 via Core Engine