Compound Detail
CHEMBL4445101
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COc1ncc(-c2cc(OCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL4445101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHVCBNVDQBAPFE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
573.6
MW (Da)
4.14
ALogP
9
HBA
3
HBD
152.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.52 | 6.52 | 303.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.46 | 6.46 | 350.0 | 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 | = | 0.6 | nM | 9.22 | Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for ... | 31117517 |
| Histone deacetylase 1 | IC50 | = | 303.0 | nM | 6.52 | Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expr... | 31117517 |
| HCT-116 | IC50 | = | 350.0 | nM | 6.46 | Antiproliferative activity against human HCT116 cells after 96 hrs by MTT assay | 31117517 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31117517 | 10.1021/acs.jmedchem.9b00390 | Histone deacetylase 1 | 1 |
| 31117517 | 10.1021/acs.jmedchem.9b00390 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 31117517 | 10.1021/acs.jmedchem.9b00390 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine