Compound Detail
CHEMBL3087429
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O=C1CC(c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)Oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc(O)c21
Basic Information
| ChEMBL ID | CHEMBL3087429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNTLMZMLDZRGAX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
740.4
MW (Da)
8.35
ALogP
13
HBA
1
HBD
237.6
PSA (Ų)
0.10
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kinesin-like protein KIF11 CHEMBL4581 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kinesin-like protein KIF11 | IC50 | = | 59.0 | nM | 7.23 | Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 t... | 24184776 |
| HeLa | IC50 | = | 9000.0 | nM | 5.05 | Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay | 24184776 |
| MCF7 | IC50 | = | 8900.0 | nM | 5.05 | Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay | 24184776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24184776 | 10.1016/j.ejmech.2013.09.042 | Kinesin-like protein KIF11 | 1 |
| 24184776 | 10.1016/j.ejmech.2013.09.042 | HeLa | 1 |
| 24184776 | 10.1016/j.ejmech.2013.09.042 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine