Compound Detail
CHEMBL4580727
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Basic Information
| ChEMBL ID | CHEMBL4580727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LROLEVRTIPTNKW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
2.67
ALogP
7
HBA
2
HBD
106.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.04 | 7.04 | 91.0 | 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 | = | 73.0 | nM | 7.14 | Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for ... | 31117517 |
| Histone deacetylase 1 | IC50 | = | 91.0 | nM | 7.04 | Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expr... | 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