Compound Detail
CHEMBL311909
CHICAGO SKY BLUE Enter ChEMBL ID:
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COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
Basic Information
| ChEMBL ID | CHEMBL311909 |
| Name | CHICAGO SKY BLUE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHMJKMNGYYWCHB-HVMBLDELSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
904.9
MW (Da)
6.07
ALogP
18
HBA
8
HBD
377.9
PSA (Ų)
0.04
QED
4
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.52
Ki 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vesicular glutamate transporter 3 CHEMBL3472 | Ki | 6.72 | 6.72 | 190.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Hepatic sodium/bile acid cotransporter CHEMBL5287 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vesicular glutamate transporter 3 | Ki | = | 190.0 | nM | 6.72 | Evaluated for competitive inhibition against Vesicular glutamate transporter (VG... | 12014964 |
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of rat brain VGLUT assessed as inhibition of [3H]glutamate uptake int... | 24686010 |
| Hepatic sodium/bile acid cotransporter | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of human NTCP mediated TCA uptake in U2OS expresseing HA-tagged NTCP ... | 36111355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 36111355 | 10.1021/acs.jmedchem.2c01097 | Hepatic sodium/bile acid cotransporter | 2 |
| 12014964 | 10.1021/jm010261z | Vesicular glutamate transporter 3 | 1 |
| 24686010 | 10.1016/j.ejmech.2014.03.056 | Unchecked | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine