Compound Detail
CHEMBL5619791
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Basic Information
| ChEMBL ID | CHEMBL5619791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNJMDTIFDRHCQT-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
1.59
ALogP
9
HBA
3
HBD
140.9
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.08 | 8.08 | 8.4 | 1 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.19 | 5.19 | 6390.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.083 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 2.68 | nM | 8.57 | Inhibition of HDAC1 (unknown origin) | 37875056 |
| Histone deacetylase 6 | IC50 | = | 8.37 | nM | 8.08 | Inhibition of HDAC6 (unknown origin) | 37875056 |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 6390.0 | nM | 5.19 | Inhibition of DNMT1 (unknown origin) | 37875056 |
| K562 | IC50 | = | 7100.0 | nM | 5.15 | Antiproliferative activity against human K562 cells by MTT assay | 37875056 |
| U-937 | IC50 | = | 7100.0 | nM | 5.15 | Antiproliferative activity against human U-937 cells by MTT assay | 37875056 |
| HCT-116 | IC50 | = | 7100.0 | nM | 5.15 | Antiproliferative activity against human HCT-116 cells by MTT assay | 37875056 |
| Cytochrome P450 2D6 | IC50 | = | 8700.0 | nM | 5.06 | Inhibition of CYP2D6 in human liver microsomes | 37875056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37875056 | 10.1016/j.ejmech.2023.115879 | Histone deacetylase 6 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | Histone deacetylase 1 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | K562 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | U-937 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | HCT-116 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | DNA (cytosine-5)-methyltransferase 1 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | ADMET | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine