Compound Detail
CHEMBL5598502
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Basic Information
| ChEMBL ID | CHEMBL5598502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDKHMYBAMGWNKK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
5.76
ALogP
7
HBA
3
HBD
107.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 6.94 | 6.94 | 114.6 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.04 | 6.04 | 922.3 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.59 | 5.59 | 2562.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 114.6 | nM | 6.94 | Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu... | 39178382 |
| Histone deacetylase 3 | IC50 | = | 922.3 | nM | 6.04 | Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su... | 39178382 |
| Histone deacetylase 1 | IC50 | = | 2562.0 | nM | 5.59 | Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su... | 39178382 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39178382 | 10.1021/acs.jmedchem.4c00837 | Cyclin-dependent kinase 9 | 1 |
| 39178382 | 10.1021/acs.jmedchem.4c00837 | Histone deacetylase 1 | 1 |
| 39178382 | 10.1021/acs.jmedchem.4c00837 | Histone deacetylase 3 | 1 |
| 39178382 | 10.1021/acs.jmedchem.4c00837 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine