Compound Detail
CHEMBL237352
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COc1ccc2cc(-c3nc(-c4ccc([S+](C)[O-])cc4)[nH]c3-c3ccncc3)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL237352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SINQIEAULQKUPD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
5.70
ALogP
4
HBA
1
HBD
73.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiopoietin-1 receptor | IC50 | = | 250.0 | nM | 6.6 | Inhibition of Tie2 kinase by autophosphorylation assay | 17618114 |
| Unchecked | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of P38 kinase | 17618114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17618114 | 10.1016/j.bmcl.2007.06.068 | Unchecked | 4 |
| 17618114 | 10.1016/j.bmcl.2007.06.068 | Mus musculus | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 17618114 | 10.1016/j.bmcl.2007.06.068 | Angiopoietin-1 receptor | 1 |
| 17618114 | 10.1016/j.bmcl.2007.06.068 | MOPC 315 | 1 |
| 17826092 | 10.1016/j.bmcl.2007.08.052 | Angiopoietin-1 receptor | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 38157838 | 10.1016/j.bmc.2023.117561 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine