Compound Detail
CHEMBL3883465
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Basic Information
| ChEMBL ID | CHEMBL3883465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAXWXAINEKXQLG-UHFFFAOYSA-N |
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
4.35
ALogP
5
HBA
4
HBD
95.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.28 | 4.5838 | 5200.0 | 8 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 5200.0 | nM | 5.28 | Growth inhibition of human MCF7 cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 21000.0 | nM | 4.68 | Growth inhibition of mouse L1210 cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 21000.0 | nM | 4.68 | Growth inhibition of human Molt4/C8 cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 23000.0 | nM | 4.64 | Growth inhibition of human CEM cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 30000.0 | nM | 4.52 | Growth inhibition of human SW620 cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 34000.0 | nM | 4.47 | Growth inhibition of human NCI-H460 cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 57000.0 | nM | 4.24 | Growth inhibition of human MIAPaCa2 cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 70000.0 | nM | 4.16 | Growth inhibition of human HeLa 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 |
| 29220797 | 10.1016/j.ejmech.2017.11.083 | Mycobacterium tuberculosis | 1 |
| 29220797 | 10.1016/j.ejmech.2017.11.083 | Mycobacterium avium complex sp. | 1 |
| 29220797 | 10.1016/j.ejmech.2017.11.083 | Mycobacterium avium | 1 |
| 29220797 | 10.1016/j.ejmech.2017.11.083 | L6 | 1 |
Data from ChEMBL 36 via Core Engine