Compound Detail
CHEMBL4776127
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Basic Information
| ChEMBL ID | CHEMBL4776127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLQGJCXVOFYHBM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
3.63
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 7 CHEMBL2716 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.817 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 7 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of recombinant human HDAC7 using Ac-LGK(TFA)-AMC as substrate pre-inc... | 33570940 |
| Histone deacetylase 1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of recombinant human HDAC1 using Ac-LGK(Ac)-AMC as substrate preincub... | 33570940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33570940 | 10.1021/acs.jmedchem.0c01967 | Histone deacetylase 7 | 1 |
| 33570940 | 10.1021/acs.jmedchem.0c01967 | Histone deacetylase 1 | 1 |
| 33570940 | 10.1021/acs.jmedchem.0c01967 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine