Compound Detail
CHEMBL3087416
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O=c1cc(-c2ccccc2)oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc(O)c12
Basic Information
| ChEMBL ID | CHEMBL3087416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFSOKKHBAJTOHR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.8
MW (Da)
6.45
ALogP
8
HBA
1
HBD
145.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kinesin-like protein KIF11 CHEMBL4581 | IC50 | 6.91 | 6.91 | 123.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.85 | 4.85 | 14200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kinesin-like protein KIF11 | IC50 | = | 123.0 | nM | 6.91 | Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 t... | 24184776 |
| MCF7 | IC50 | = | 12700.0 | nM | 4.9 | Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay | 24184776 |
| HeLa | IC50 | = | 14200.0 | nM | 4.85 | Antiproliferative activity against human HeLa 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