Compound Detail
CHEMBL5430331
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Basic Information
| ChEMBL ID | CHEMBL5430331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNVDDSYVPTVEAJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
2.01
ALogP
8
HBA
4
HBD
153.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
| MC-38 CHEMBL612821 | IC50 | 5.38 | 5.38 | 4160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 74.0 | nM | 7.13 | Inhibition of HDAC1 (unknown origin) | 36934335 |
| HCT-116 | IC50 | = | 940.0 | nM | 6.03 | Antiproliferative activity against human HCT-116 cells assessed as reduction of ... | 36934335 |
| MC-38 | IC50 | = | 4160.0 | nM | 5.38 | Antiproliferative activity against mouse MC38 cells assessed as reduction of cel... | 36934335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36934335 | 10.1021/acs.jmedchem.2c01985 | Histone deacetylase 1 | 1 |
| 36934335 | 10.1021/acs.jmedchem.2c01985 | MC-38 | 1 |
| 36934335 | 10.1021/acs.jmedchem.2c01985 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine