Compound Detail
CHEMBL1830399
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Basic Information
| ChEMBL ID | CHEMBL1830399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDTJPEFUCCISMT-CSKARUKUSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
2.46
ALogP
5
HBA
2
HBD
70.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.33 | 7.69 | 4.7 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.08 | 8.08 | 8.4 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.62 | 5.62 | 2372.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 1.9 | nM | 8.72 | HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... | - |
| Histone deacetylase 1 | IC50 | = | 4.7 | nM | 8.33 | HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... | - |
| Histone deacetylase 6 | IC50 | = | 8.4 | nM | 8.08 | HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... | - |
| Histone deacetylase 2 | IC50 | = | 18.0 | nM | 7.75 | HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... | - |
| Histone deacetylase 1 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by f... | 21634430 |
| COLO 205 | IC50 | = | 650.0 | nM | 6.19 | Antiproliferative activity against human COLO205 cells after 96 hrs by celltiter... | 21634430 |
| Histone deacetylase 8 | IC50 | = | 2372.0 | nM | 5.62 | HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21634430 | 10.1021/jm2003552 | Histone deacetylase 1 | 1 |
| 21634430 | 10.1021/jm2003552 | COLO 205 | 1 |
Data from ChEMBL 36 via Core Engine