Compound Detail
CHEMBL4160717
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Oc1ccc(-c2oc3cc(O)cc4c3c2-c2cc(O)cc3c2[C@H](c2cc(O)cc5c2[C@@H]4[C@H](c2ccc(O)cc2)O5)[C@@H](c2ccc(O)cc2)O3)cc1
Basic Information
| ChEMBL ID | CHEMBL4160717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULEJGXIKBFHUOY-PIQPXYRBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
676.7
MW (Da)
8.84
ALogP
9
HBA
6
HBD
153.0
PSA (Ų)
0.11
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cystathionine beta-synthase CHEMBL3399911 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cystathionine beta-synthase | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of full-length GST-fused human CBS using cysteine/homocysteine as sub... | 30108705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108705 | 10.1039/C6MD00493H | Cystathionine beta-synthase | 2 |
| 30108705 | 10.1039/C6MD00493H | Cystathionine gamma-lyase | 1 |
Data from ChEMBL 36 via Core Engine