Compound Detail
CHEMBL5597651
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5597651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCASSTFEWXEOHP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
4.43
ALogP
7
HBA
3
HBD
101.3
PSA (Ų)
0.23
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.03 | 7.03 | 93.4 | 1 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 6.43 | 6.43 | 372.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.93 | 5.93 | 1187.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.19 | 5.19 | 6488.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 93.4 | nM | 7.03 | Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate... | 39178382 |
| Cyclin-dependent kinase 9 | IC50 | = | 372.0 | nM | 6.43 | Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu... | 39178382 |
| Histone deacetylase 1 | IC50 | = | 1187.0 | nM | 5.93 | Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su... | 39178382 |
| Cyclin-dependent kinase 2 | IC50 | = | 6488.0 | nM | 5.19 | Inhibition of CDK2 (unknown origin) using ULight 4EBP1 peptide as substrate incu... | 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 |
| 39178382 | 10.1021/acs.jmedchem.4c00837 | Cyclin-dependent kinase 2 | 1 |
| 39178382 | 10.1021/acs.jmedchem.4c00837 | Cyclin-dependent kinase 7 | 1 |
| 39178382 | 10.1021/acs.jmedchem.4c00837 | Histone deacetylase 4 | 1 |
Data from ChEMBL 36 via Core Engine