Compound Detail
CHEMBL3330740
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N#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3330740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMZBDZSBOTTXNA-ZBJSNUHESA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
8.01
ALogP
5
HBA
1
HBD
70.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.06 | 4.63 | 8800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by t... | 25086914 |
| HeLa | IC50 | = | 8800.0 | nM | 5.06 | Phototoxicity against human HeLa cells assessed as reduction in cell viability p... | 30554971 |
| HeLa | IC50 | = | 63100.0 | nM | 4.2 | 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 | ADMET | 6 |
| 25086914 | 10.1016/j.ejmech.2014.07.095 | Microtubule-associated protein tau | 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 |
| 30554971 | 10.1016/j.bmc.2018.12.006 | Albumin | 1 |
Data from ChEMBL 36 via Core Engine