Compound Detail
CHEMBL3884548
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Basic Information
| ChEMBL ID | CHEMBL3884548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYACXROQRDESQJ-UHFFFAOYSA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
3.57
ALogP
6
HBA
6
HBD
136.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.96 | 4.9333 | 1100.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1100.0 | nM | 5.96 | Growth inhibition of human MCF7 cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 17000.0 | nM | 4.77 | Growth inhibition of human SW620 cells after 72 hrs by MTT assay | 27614409 |
| NON-PROTEIN TARGET | IC50 | = | 85000.0 | nM | 4.07 | 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 |
| 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