Compound Detail
CHEMBL5420057
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Cc1nc(NC(=O)N2C[C@H](NC(=O)c3ccc(C(=O)NO)cn3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5420057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAHFGWXJKNNMKS-WBVHZDCISA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
620.6
MW (Da)
2.76
ALogP
9
HBA
5
HBD
192.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 6.67 | 6.67 | 214.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 6.5 | 6.5 | 318.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.33 | 6.33 | 471.0 | 1 |
| L-363 CHEMBL2366267 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.76 | 5.76 | 1740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 9.8 | nM | 8.01 | Inhibition of HDAC6 (unknown origin) | 37652098 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 13.0 | nM | 7.89 | Inhibition of PI3K alpha (unknown origin) | 37652098 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 214.0 | nM | 6.67 | Inhibition of PI3Kdelta (unknown origin) | 37652098 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 318.0 | nM | 6.5 | Inhibition of PI3Kgamma (unknown origin) | 37652098 |
| Histone deacetylase 1 | IC50 | = | 471.0 | nM | 6.33 | Inhibition of HDAC1 (unknown origin) | 37652098 |
| L-363 | IC50 | = | 1400.0 | nM | 5.85 | Antiproliferative activity against human L-363 cells | 37652098 |
| MCF7 | IC50 | = | 1740.0 | nM | 5.76 | Antiproliferative activity against human MCF7 cells | 37652098 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37652098 | 10.1016/j.bmcl.2023.129462 | Unchecked | 6 |
| 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 |
| 37652098 | 10.1016/j.bmcl.2023.129462 | Histone deacetylase 1 | 1 |
| 37652098 | 10.1016/j.bmcl.2023.129462 | Histone deacetylase 8 | 1 |
| 37652098 | 10.1016/j.bmcl.2023.129462 | Histone deacetylase 11 | 1 |
| 37652098 | 10.1016/j.bmcl.2023.129462 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 37652098 | 10.1016/j.bmcl.2023.129462 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 37652098 | 10.1016/j.bmcl.2023.129462 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
Data from ChEMBL 36 via Core Engine