Compound Detail
CHEMBL5410409
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Cc1nc(NC(=O)N2C[C@H](NC(=O)Cc3ccc(C(=O)NO)cc3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5410409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXNXQWYECCZJAD-MOPGFXCFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
633.6
MW (Da)
3.29
ALogP
8
HBA
5
HBD
179.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of HDAC6 (unknown origin) | 37652098 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 140.0 | nM | 6.85 | Inhibition of PI3K alpha (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