Compound Detail
CHEMBL5597574
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N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCCC(=O)Nc5ccccc5N)c4)ncc3Cl)n2)CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5597574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLXYQSBJIUDDFW-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
628.2
MW (Da)
6.64
ALogP
10
HBA
4
HBD
155.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 6.47 | 6.47 | 338.1 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 5.82 | 5.82 | 1517.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.3 | 5.3 | 4999.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 338.1 | nM | 6.47 | Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu... | 39178382 |
| Histone deacetylase 3 | IC50 | = | 1517.0 | nM | 5.82 | Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su... | 39178382 |
| Histone deacetylase 1 | IC50 | = | 4999.0 | nM | 5.3 | 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 |
| 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