Compound Detail
CHEMBL3884792
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COc1cc(NC(C)CCCNC(=O)NNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncccc2c1
Basic Information
| ChEMBL ID | CHEMBL3884792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYSDJZRMHPPYIO-UHFFFAOYSA-N |
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
572.5
MW (Da)
5.90
ALogP
5
HBA
5
HBD
116.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.62 | 4.8675 | 2400.0 | 8 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2400.0 | nM | 5.62 | Growth inhibition of human MCF7 cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 13000.0 | nM | 4.89 | Growth inhibition of human CEM cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 16000.0 | nM | 4.8 | Growth inhibition of human SW620 cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 17000.0 | nM | 4.77 | Growth inhibition of human HeLa cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 18000.0 | nM | 4.75 | Growth inhibition of mouse L1210 cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 18000.0 | nM | 4.75 | Growth inhibition of human NCI-H460 cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 20000.0 | nM | 4.7 | Growth inhibition of human MIAPaCa2 cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 22000.0 | nM | 4.66 | Growth inhibition of human Molt4/C8 cells after 72 hrs by MTT assay | 27614409 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27614409 | 10.1016/j.ejmech.2016.08.021 | NON-PROTEIN TARGET | 8 |
| 27614409 | 10.1016/j.ejmech.2016.08.021 | No relevant target | 3 |
| 27614409 | 10.1016/j.ejmech.2016.08.021 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine