Compound Detail
CHEMBL1830398
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Basic Information
| ChEMBL ID | CHEMBL1830398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDAAVIXZJYYZRL-PKNBQFBNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
372.5
MW (Da)
3.49
ALogP
5
HBA
2
HBD
70.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.87 | 6.87 | 135.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 5.92 | 5.92 | 1190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 135.0 | nM | 6.87 | Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by f... | 21634430 |
| COLO 205 | IC50 | = | 1190.0 | nM | 5.92 | Antiproliferative activity against human COLO205 cells after 96 hrs by celltiter... | 21634430 |
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