Compound Detail
CHEMBL5187051
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Basic Information
| ChEMBL ID | CHEMBL5187051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJWWHZSNGMHNCV-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
0.58
ALogP
10
HBA
3
HBD
148.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.9 | 6.9 | 127.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.7 | 5.7 | 1980.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.42 | 5.42 | 3840.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.74 | 4.74 | 18390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 54.0 | nM | 7.27 | Inhibition of HDAC6 (unknown origin) | 36272186 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 127.0 | nM | 6.9 | Inhibition of PI3Kalpha (unknown origin) by mobility shift assay | 36272186 |
| MV4-11 | IC50 | = | 1980.0 | nM | 5.7 | Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... | 36272186 |
| K562 | IC50 | = | 3840.0 | nM | 5.42 | Antiproliferative activity against human K562 cells assessed as inhibition of ce... | 36272186 |
| HL-60 | IC50 | = | 18390.0 | nM | 4.74 | 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