Compound Detail
CHEMBL3330737
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N#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3330737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYFGFJMHBPOSIN-ZBJSNUHESA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
8.60
ALogP
5
HBA
1
HBD
64.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.68 | 5.67 | 210.0 | 4 |
| Microtubule-associated protein tau CHEMBL1293224 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 160.0 | nM | 6.8 | Phototoxicity in HEK293 cells assessed as reduction in cell viability preincubat... | 30055886 |
| HeLa | IC50 | = | 210.0 | nM | 6.68 | Phototoxicity against human HeLa cells assessed as reduction in cell viability p... | 30554971 |
| HeLa | IC50 | = | 210.0 | nM | 6.68 | Phototoxicity against human HeLa cells assessed as reduction in cell viability p... | 32546300 |
| Microtubule-associated protein tau | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thio... | 25086914 |
| HeLa | IC50 | = | 21900.0 | nM | 4.66 | Dark toxicity against human HeLa cells assessed as reduction in cell viability a... | 30554971 |
| HeLa | IC50 | = | 21900.0 | nM | 4.66 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... | 32546300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30554971 | 10.1016/j.bmc.2018.12.006 | ADMET | 7 |
| 30055886 | 10.1016/j.bmcl.2018.07.025 | ADMET | 3 |
| 30554971 | 10.1016/j.bmc.2018.12.006 | Albumin | 3 |
| 25086914 | 10.1016/j.ejmech.2014.07.095 | Amyloid-beta precursor protein | 2 |
| 30554971 | 10.1016/j.bmc.2018.12.006 | No relevant target | 2 |
| 30554971 | 10.1016/j.bmc.2018.12.006 | HeLa | 2 |
| 32546300 | 10.1016/j.bmc.2020.115558 | HeLa | 2 |
| 25086914 | 10.1016/j.ejmech.2014.07.095 | Microtubule-associated protein tau | 1 |
| 30055886 | 10.1016/j.bmcl.2018.07.025 | HeLa | 1 |
| 30055886 | 10.1016/j.bmcl.2018.07.025 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine