Compound Detail
CHEMBL5406498
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Cc1nc(NC(=O)N2C[C@H](NS(=O)(=O)c3ccc(C(=O)NO)cc3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5406498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSXAFSPRXUHHRG-AEFFLSMTSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
655.7
MW (Da)
2.91
ALogP
9
HBA
5
HBD
196.7
PSA (Ų)
0.18
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| L-363 CHEMBL2366267 | IC50 | 5.09 | 5.09 | 8100.0 | 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 | = | 13.0 | nM | 7.89 | Inhibition of PI3K alpha (unknown origin) | 37652098 |
| Histone deacetylase 6 | IC50 | = | 38.0 | nM | 7.42 | Inhibition of HDAC6 (unknown origin) | 37652098 |
| L-363 | IC50 | = | 8100.0 | nM | 5.09 | Antiproliferative activity against human L-363 cells | 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 |
| 37652098 | 10.1016/j.bmcl.2023.129462 | T47D | 1 |
| 37652098 | 10.1016/j.bmcl.2023.129462 | MCF7 | 1 |
| 37652098 | 10.1016/j.bmcl.2023.129462 | L-363 | 1 |
Data from ChEMBL 36 via Core Engine