Compound Detail
CHEMBL1809087
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C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(N=[N+]=[N-])c3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(=O)NC)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL1809087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDBOQQJMISUUFV-HYZYLMBUSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
887.9
MW (Da)
4.12
ALogP
15
HBA
5
HBD
282.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.13
Kd 2 meas. best 8.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 8.67 | 7.085 | 2.1 | 2 |
| A2780 CHEMBL614004 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 2.15 | nM | 8.67 | Binding affinity to microtubule after 30 mins by epothilone-B competition bindin... | 21764308 |
| A2780 | IC50 | = | 7.4 | nM | 8.13 | Cytotoxicity against human A2780 cells after 48 hrs by MTT assay | 21764308 |
| NON-PROTEIN TARGET | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against multidrug-resistant human A2780AD cells overexpressing p-gp... | 21764308 |
| Unchecked | Kd | = | 3150.0 | nM | 5.5 | Binding affinity to purified p-glycoprotein by fluorescence quenching assay | 21764308 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21764308 | 10.1016/j.bmcl.2011.06.034 | Caco-2 | 3 |
| 21764308 | 10.1016/j.bmcl.2011.06.034 | Unchecked | 2 |
| 21764308 | 10.1016/j.bmcl.2011.06.034 | A2780 | 2 |
| 21764308 | 10.1016/j.bmcl.2011.06.034 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine