Compound Detail
CHEMBL4244887
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COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)c2c1
Basic Information
| ChEMBL ID | CHEMBL4244887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBCLCDFGNQRINO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
531.0
MW (Da)
6.12
ALogP
8
HBA
3
HBD
114.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.51 | 6.51 | 306.2 | 1 |
| U-937 CHEMBL612794 | IC50 | 5.45 | 5.45 | 3550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of HDAC6 (unknown origin) using Ac-peptide as substrate pretreated fo... | 29954683 |
| Histone deacetylase 1 | IC50 | = | 306.2 | nM | 6.51 | Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate pretreated fo... | 29954683 |
| U-937 | IC50 | = | 3550.0 | nM | 5.45 | Antiproliferative activity against human U937 cells after 48 hrs by MTT assay | 29954683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29954683 | 10.1016/j.bmc.2018.06.016 | U-937 | 1 |
| 29954683 | 10.1016/j.bmc.2018.06.016 | DNA topoisomerase 2-alpha | 1 |
| 29954683 | 10.1016/j.bmc.2018.06.016 | Histone deacetylase 6 | 1 |
| 29954683 | 10.1016/j.bmc.2018.06.016 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine