Compound Detail
CHEMBL3330739
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Basic Information
| ChEMBL ID | CHEMBL3330739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGSMWVRYYHFWFJ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
437.6
MW (Da)
8.43
ALogP
4
HBA
0
HBD
20.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.02 | 4.535 | 9500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by t... | 25086914 |
| HeLa | IC50 | = | 9500.0 | nM | 5.02 | Phototoxicity against human HeLa cells assessed as reduction in cell viability p... | 30554971 |
| HeLa | IC50 | = | 88900.0 | nM | 4.05 | Dark toxicity against human HeLa cells assessed as reduction in cell viability a... | 30554971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30554971 | 10.1016/j.bmc.2018.12.006 | Albumin | 3 |
| 25086914 | 10.1016/j.ejmech.2014.07.095 | Microtubule-associated protein tau | 2 |
| 30554971 | 10.1016/j.bmc.2018.12.006 | ADMET | 2 |
| 30554971 | 10.1016/j.bmc.2018.12.006 | HeLa | 2 |
| 25086914 | 10.1016/j.ejmech.2014.07.095 | Amyloid-beta precursor protein | 1 |
| 30554971 | 10.1016/j.bmc.2018.12.006 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine