Compound Detail
CHEMBL4543991
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Basic Information
| ChEMBL ID | CHEMBL4543991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVPVVYPYFJXXOJ-FMDGEEDCSA-N |
2
Targets
2
Activities
2
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
250.3
MW (Da)
-0.52
ALogP
6
HBA
3
HBD
74.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.75
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein O-GlcNAcase CHEMBL5921 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Protein O-GlcNAcase CHEMBL3351213 | EC50 | 6.75 | 6.75 | 176.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 37.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 102.0 | % | Rattus norvegicus |
| Fu | 0.87 | - | Homo sapiens |
| Fu | 0.98 | - | Rattus norvegicus |
| T1/2 | 2.39 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein O-GlcNAcase | Ki | = | 20.0 | nM | 7.7 | Inhibition of recombinant human OGA | 31487175 |
| Protein O-GlcNAcase | EC50 | = | 176.0 | nM | 6.75 | Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incu... | 31487175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31487175 | 10.1021/acs.jmedchem.9b01090 | ADMET | 12 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Protein O-GlcNAcase | 2 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Rattus norvegicus | 2 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Sodium channel protein type 5 subunit alpha | 1 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Cytochrome P450 3A4 | 1 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Cytochrome P450 2D6 | 1 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Cytochrome P450 2C9 | 1 |
| 31487175 | 10.1021/acs.jmedchem.9b01090 | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine