Compound Detail
CHEMBL1591531
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CS(=O)(=O)O.Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL1591531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAWVGDJBSPLRRB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL6291 |
| Active Moiety | CHEMBL6291 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
3.72
ALogP
6
HBA
3
HBD
105.9
PSA (Ų)
0.18
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homeodomain-interacting protein kinase 1 CHEMBL5427 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial CHEMBL4461 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homeodomain-interacting protein kinase 1 | IC50 | = | 0.367 | nM | 9.44 | Inhibition of HIPK1 (unknown origin) | 29107425 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous ... | 24900427 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous ... | 24900427 |
| NAD-dependent protein deacetylase sirtuin-3, mitochondrial | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of recombinant SIRT3 using ZMAL substrate after 4 hrs by homogeneous ... | 24900427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18077363 | 10.1073/pnas.0708800104 | Serine/threonine-protein kinase 26 | 2 |
| 18077363 | 10.1073/pnas.0708800104 | Ribosomal protein S6 kinase alpha-3 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type II subunit gamma | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Dual specificity protein kinase CLK2 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Dual specificity protein kinase CLK1 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Cyclin-dependent kinase-like 1 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Cyclin-dependent kinase 6 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Cyclin-dependent kinase 2 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase kinase 2 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type IV | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type II subunit beta | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type II subunit alpha | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type 1G | 1 |
| 18077363 | 10.1073/pnas.0708800104 | Calcium/calmodulin-dependent protein kinase type 1D | 1 |
| 18077363 | 10.1073/pnas.0708800104 | 5'-AMP-activated protein kinase catalytic subunit alpha-2 | 1 |
| 24900427 | 10.1021/ml3002709 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 24900427 | 10.1021/ml3002709 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
Data from ChEMBL 36 via Core Engine