Compound Detail
CHEMBL5590999
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COc1ncc(-c2cc(OCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL5590999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBCHOTAMCPATCR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
696.7
MW (Da)
6.54
ALogP
9
HBA
3
HBD
158.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.7 | 6.7 | 200.0 | 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 | = | 0.25 | nM | 9.6 | Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1... | 38048697 |
| Histone deacetylase 1 | IC50 | = | 34.0 | nM | 7.47 | Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 resi... | 38048697 |
| MV4-11 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 38048697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38048697 | 10.1016/j.ejmech.2023.116015 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 38048697 | 10.1016/j.ejmech.2023.116015 | Histone deacetylase 1 | 1 |
| 38048697 | 10.1016/j.ejmech.2023.116015 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine