Compound Detail
CHEMBL3885281
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Basic Information
| ChEMBL ID | CHEMBL3885281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URTFFIAHAPLONG-UHFFFAOYSA-N |
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
412.9
MW (Da)
5.30
ALogP
4
HBA
3
HBD
75.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.92 | 4.6638 | 12000.0 | 8 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 12000.0 | nM | 4.92 | Growth inhibition of human MCF7 cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 18000.0 | nM | 4.75 | Growth inhibition of human HeLa cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 19000.0 | nM | 4.72 | Growth inhibition of mouse L1210 cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 22000.0 | nM | 4.66 | Growth inhibition of human MIAPaCa2 cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 24000.0 | nM | 4.62 | Growth inhibition of human Molt4/C8 cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 24000.0 | nM | 4.62 | Growth inhibition of human CEM cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 28000.0 | nM | 4.55 | 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 |
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 |
Data from ChEMBL 36 via Core Engine