Compound Detail
CHEMBL1323071
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COc1cc(NC(=O)c2csc(-c3ccncc3)n2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
Basic Information
| ChEMBL ID | CHEMBL1323071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXCXPPQJIBHPGS-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
498.5
MW (Da)
5.74
ALogP
6
HBA
2
HBD
93.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.57 | 5.26 | 2700.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2700.0 | nM | 5.57 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | IC50 | = | 7250.0 | nM | 5.14 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | IC50 | = | 8474.0 | nM | 5.07 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
Data from ChEMBL 36 via Core Engine