Compound Detail
CHEMBL4761159
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Basic Information
| ChEMBL ID | CHEMBL4761159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROSHODBELPZZPV-DTWKUNHWSA-N |
1
Targets
6
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
316.3
MW (Da)
2.02
ALogP
5
HBA
1
HBD
89.9
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.21
Kd 1 meas. best 5.42
Ki 1 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cystathionine gamma-lyase CHEMBL4295745 | Kd | 5.42 | 5.42 | 3800.0 | 1 |
| Cystathionine gamma-lyase CHEMBL4295745 | Ki | 5.31 | 5.31 | 4900.0 | 1 |
| Cystathionine gamma-lyase CHEMBL4295745 | IC50 | 5.21 | 5.105 | 6200.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cystathionine gamma-lyase | Kd | = | 3800.0 | nM | 5.42 | Binding affinity to human CSE by ITC analysis | 30562026 |
| Cystathionine gamma-lyase | Ki | = | 4900.0 | nM | 5.31 | Competitive inhibition of human CSE using varying levels of L-Cys as substrate a... | 30562026 |
| Cystathionine gamma-lyase | IC50 | = | 6200.0 | nM | 5.21 | Non-covalent reversible inhibition of human CSE | 30562026 |
| Cystathionine gamma-lyase | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of human CSE using L-Cys as the substrate by tandem well based HTS as... | 30562026 |
| Cystathionine gamma-lyase | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of human CSE using H-Cys as the substrate by tandem well based HTS as... | 30562026 |
| Cystathionine gamma-lyase | IC50 | = | 13500.0 | nM | 4.87 | Inhibition of human CSE using H-Cys as the substrate by LC/MS/MS-based assay | 30562026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30562026 | 10.1021/acs.jmedchem.8b01720 | Cystathionine gamma-lyase | 8 |
| 30562026 | 10.1021/acs.jmedchem.8b01720 | Unchecked | 4 |
Data from ChEMBL 36 via Core Engine