Compound Detail
CHEMBL1828648
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Basic Information
| ChEMBL ID | CHEMBL1828648 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVTMTHYWTYFCGY-CSKARUKUSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
358.5
MW (Da)
3.10
ALogP
5
HBA
2
HBD
70.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.91 | 5.91 | 1240.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 92.0 | nM | 7.04 | Inhibition of full length recombinant HDAC1 using Fluor de Lys as substrate by f... | 21634430 |
| COLO 205 | IC50 | = | 810.0 | nM | 6.09 | Antiproliferative activity against human COLO205 cells after 96 hrs by celltiter... | 21634430 |
| PC-3 | IC50 | = | 950.0 | nM | 6.02 | Antiproliferative activity against human PC3 cells after 96 hrs by celltiter 96 ... | 21634430 |
| A2780 | IC50 | = | 1240.0 | nM | 5.91 | Antiproliferative activity against human A2780 cells after 96 hrs by celltiter 9... | 21634430 |
| HCT-116 | IC50 | = | 1300.0 | nM | 5.89 | Antiproliferative activity against human HCT116 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 |
| 21634430 | 10.1021/jm2003552 | A2780 | 1 |
| 21634430 | 10.1021/jm2003552 | HCT-116 | 1 |
| 21634430 | 10.1021/jm2003552 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine