Compound Detail
CHEMBL5179687
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Basic Information
| ChEMBL ID | CHEMBL5179687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLLYCZSQPJHZMW-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
423.4
MW (Da)
0.29
ALogP
10
HBA
3
HBD
148.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.71 | 6.71 | 197.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.31 | 5.31 | 4850.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.86 | 4.86 | 13850.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of HDAC6 (unknown origin) | 36272186 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 197.0 | nM | 6.71 | Inhibition of PI3Kalpha (unknown origin) by mobility shift assay | 36272186 |
| MV4-11 | IC50 | = | 4850.0 | nM | 5.31 | Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... | 36272186 |
| K562 | IC50 | = | 13850.0 | nM | 4.86 | Antiproliferative activity against human K562 cells assessed as inhibition of ce... | 36272186 |
| HL-60 | IC50 | = | 21000.0 | nM | 4.68 | Antiproliferative activity against human HL-60 cells assessed as inhibition of c... | 36272186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36272186 | 10.1016/j.bmc.2022.117067 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 2 |
| 36272186 | 10.1016/j.bmc.2022.117067 | Histone deacetylase 6 | 2 |
| 36272186 | 10.1016/j.bmc.2022.117067 | MV4-11 | 1 |
| 36272186 | 10.1016/j.bmc.2022.117067 | HL-60 | 1 |
| 36272186 | 10.1016/j.bmc.2022.117067 | K562 | 1 |
Data from ChEMBL 36 via Core Engine