Compound Detail
CHEMBL5596717
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N#CC1(CNc2cccc(-c3cc(Nc4cnn(CCCCCC(=O)Nc5ccccc5N)c4)ncc3Cl)n2)CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5596717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLJMGRNCCZXFDC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
614.1
MW (Da)
6.25
ALogP
10
HBA
4
HBD
155.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 7.59 | 7.59 | 25.5 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.13 | 6.13 | 741.6 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.71 | 5.71 | 1932.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 25.5 | nM | 7.59 | Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu... | 39178382 |
| Histone deacetylase 3 | IC50 | = | 741.6 | nM | 6.13 | Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su... | 39178382 |
| Histone deacetylase 1 | IC50 | = | 1932.0 | nM | 5.71 | 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