Compound Detail
CHEMBL5619541
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Basic Information
| ChEMBL ID | CHEMBL5619541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKOCJUBUNIOWOL-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
3.33
ALogP
8
HBA
2
HBD
105.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 4.95 | 4.95 | 11280.0 | 1 |
| NCM460 CHEMBL4483264 | IC50 | 4.73 | 4.73 | 18470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of HDAC1 (unknown origin) | 37875056 |
| Histone deacetylase 6 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of HDAC6 (unknown origin) | 37875056 |
| HCT-116 | IC50 | = | 1410.0 | nM | 5.85 | Antiproliferative activity against human HCT-116 cells | 37875056 |
| A549 | IC50 | = | 1410.0 | nM | 5.85 | Antiproliferative activity against human A549 cells | 37875056 |
| HepG2 | IC50 | = | 1410.0 | nM | 5.85 | Antiproliferative activity against human HepG2 cells | 37875056 |
| HT-29 | IC50 | = | 1410.0 | nM | 5.85 | Antiproliferative activity against human HT-29 cells | 37875056 |
| L02 | IC50 | = | 11280.0 | nM | 4.95 | Cytotoxicity against human L02 cells | 37875056 |
| NCM460 | IC50 | = | 18470.0 | nM | 4.73 | Cytotoxicity against human NCM460 cells | 37875056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37875056 | 10.1016/j.ejmech.2023.115879 | HCT-116 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | Histone deacetylase 6 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | A549 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | HepG2 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | Histone deacetylase 1 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | HT-29 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | L02 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | NCM460 | 1 |
Data from ChEMBL 36 via Core Engine