Compound Detail
CHEMBL5598107
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O=C(NO)c1ccc(Cn2cc(Nc3cc(-c4cccc(NCc5cccc(F)c5)n4)c(Cl)cn3)cn2)cc1
Basic Information
| ChEMBL ID | CHEMBL5598107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REHRELLCWDTQPD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
544.0
MW (Da)
5.66
ALogP
8
HBA
4
HBD
117.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 6.77 | 6.77 | 170.4 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.14 | 6.14 | 726.6 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.11 | 6.11 | 774.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.77 | 5.77 | 1704.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 | IC50 | = | 170.4 | nM | 6.77 | Inhibition of CDK9 (unknown origin) using ULight 4EBP1 peptide as substrate incu... | 39178382 |
| Histone deacetylase 3 | IC50 | = | 726.6 | nM | 6.14 | Inhibition of human recombinant HDAC3 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as su... | 39178382 |
| Histone deacetylase 6 | IC50 | = | 774.0 | nM | 6.11 | Inhibition of human recombinant HDAC6 using Boc-Lys(eta-acetyl)-AMC as substrate... | 39178382 |
| Histone deacetylase 1 | IC50 | = | 1704.0 | nM | 5.77 | 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