Compound Detail
CHEMBL5431600
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Basic Information
| ChEMBL ID | CHEMBL5431600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHROLPNQMXRXGC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
2.61
ALogP
6
HBA
3
HBD
100.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.28 | 7.28 | 52.4 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.39 | 6.39 | 407.6 | 1 |
| A549 CHEMBL392 | IC50 | 5.1 | 5.1 | 7960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 52.36 | nM | 7.28 | Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated wit... | 36215854 |
| Histone deacetylase 1 | IC50 | = | 407.6 | nM | 6.39 | Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated wit... | 36215854 |
| A549 | IC50 | = | 7960.0 | nM | 5.1 | Anticancer activity against human A549 cells assessed as cell growth inhibition ... | 36215854 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36215854 | 10.1016/j.ejmech.2022.114705 | Histone deacetylase 1 | 1 |
| 36215854 | 10.1016/j.ejmech.2022.114705 | Histone deacetylase 6 | 1 |
| 36215854 | 10.1016/j.ejmech.2022.114705 | A549 | 1 |
Data from ChEMBL 36 via Core Engine