Compound Detail
CHEMBL1819141
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Basic Information
| ChEMBL ID | CHEMBL1819141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQCWQIOZJSBQCJ-VAWYXSNFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
377.5
MW (Da)
4.14
ALogP
3
HBA
3
HBD
68.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.17 | 5.17 | 6680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 6.0 | nM | 8.22 | Antiproliferative activity against human HCT116 cells assessed as growth inhibit... | 21650221 |
| Histone deacetylase 1 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of HDAC1 | 21650221 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 6680.0 | nM | 5.17 | Inhibition of human ERG by radioligand binding assay | 21650221 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21650221 | 10.1021/jm200388e | Histone deacetylase 1 | 1 |
| 21650221 | 10.1021/jm200388e | HCT-116 | 1 |
| 21650221 | 10.1021/jm200388e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21650221 | 10.1021/jm200388e | ADMET | 1 |
| 21650221 | 10.1021/jm200388e | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine