Compound Detail
CHEMBL98345
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Basic Information
| ChEMBL ID | CHEMBL98345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSIKBIFOAPITGF-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
292.3
MW (Da)
1.61
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.7
IC50 4 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.05 | 6.05 | 900.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.05 | 6.05 | 891.2 | 2 |
| HCT-116 CHEMBL394 | EC50 | 5.7 | 5.7 | 2000.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | EC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Histone deacetylase 4 CHEMBL3524 | EC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 900.0 | nM | 6.05 | Inhibitory concentration against human Histone deacetylase 1 | 14613312 |
| Histone deacetylase 1 | IC50 | = | 900.0 | nM | 6.05 | In vitro inhibition of partially purified recombinant human Histone deacetylase ... | 11597413 |
| Unchecked | IC50 | = | 900.0 | nM | 6.05 | Inhibition of HDAC | 19136179 |
| Unchecked | IC50 | = | 891.25 | nM | 6.05 | Inhibition of HDAC | 19136179 |
| HCT-116 | EC50 | = | 2000.0 | nM | 5.7 | Inhibitory concentration against human colon cancer HCT116 cell proliferation | 14613312 |
| HCT-116 | EC50 | = | 2000.0 | nM | 5.7 | In vitro antiproliferative activity against human colon cancer HCT 116 cells det... | 11597413 |
| Histone deacetylase 4 | EC50 | = | 5000.0 | nM | 5.3 | Inhibition of acetylation of histone-4 in human T-24 cancer cells | 14613312 |
| Histone deacetylase 1 | EC50 | = | 5000.0 | nM | 5.3 | Concentration of compound required for acetylation of histone-4 in human T24 can... | 11597413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11597413 | 10.1016/s0960-894x(01)00552-2 | Histone deacetylase 1 | 2 |
| 19136179 | 10.1016/j.ejmech.2008.12.008 | Unchecked | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 14613312 | 10.1021/jm0303094 | Histone deacetylase 1 | 1 |
| 14613312 | 10.1021/jm0303094 | HCT-116 | 1 |
| 14613312 | 10.1021/jm0303094 | Histone deacetylase 4 | 1 |
| 11597413 | 10.1016/s0960-894x(01)00552-2 | HCT-116 | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine