Compound Detail
CHEMBL5422044
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Cc1nc(NC(=O)N2C[C@H](Nc3ccc(C(=O)NO)cn3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5422044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFCDMTDGYSMOTA-CVEARBPZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
592.6
MW (Da)
3.44
ALogP
9
HBA
5
HBD
175.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.09 | 8.09 | 8.1 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 8.1 | nM | 8.09 | Inhibition of PI3K alpha (unknown origin) | 37652098 |
| Histone deacetylase 6 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of HDAC6 (unknown origin) | 37652098 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37652098 | 10.1016/j.bmcl.2023.129462 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 37652098 | 10.1016/j.bmcl.2023.129462 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine