Compound Detail
CHEMBL400840
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Cc1ccc2cc(-c3nc(-c4ccc([S+](C)[O-])cc4)[nH]c3-c3ccncc3)ccc2c1
Basic Information
| ChEMBL ID | CHEMBL400840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWPCXKSKKQISMH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
6.00
ALogP
3
HBA
1
HBD
64.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 6.66 | 6.66 | 219.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.13 | 6.13 | 741.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiopoietin-1 receptor | IC50 | = | 219.0 | nM | 6.66 | Inhibition of Tie2 kinase by autophosphorylation assay | 17618114 |
| Unchecked | IC50 | = | 741.0 | nM | 6.13 | Inhibition of P38 kinase | 17618114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17618114 | 10.1016/j.bmcl.2007.06.068 | Angiopoietin-1 receptor | 1 |
| 17618114 | 10.1016/j.bmcl.2007.06.068 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine