Compound Detail
CHEMBL470582
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CS(=O)(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL470582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUVAYOKBTWTIGY-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.7
MW (Da)
3.90
ALogP
7
HBA
2
HBD
108.6
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.48
IC50 1 meas. best 8.1
Ki 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | EC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.28 | 5.28 | 5210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human HDAC1 expressed in mammalian cells | 18951790 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | EC50 | = | 3300.0 | nM | 5.48 | Activity at human ERG expressed in CHO cells by patch-clamp assay | 18951790 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 5210.0 | nM | 5.28 | Displacement of [35S]MK499 from human ERG expressed in HEK293 cells | 18951790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18951790 | 10.1016/j.bmcl.2008.10.052 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | Histone deacetylase 1 | 1 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine