Compound Detail
CHEMBL4164543
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COc1cc(O)c([C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)c2oc(-c3ccc(O)cc3)cc(=O)c12
Basic Information
| ChEMBL ID | CHEMBL4164543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXNPOOYVRZJQPJ-DGPALRBDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
570.5
MW (Da)
4.80
ALogP
11
HBA
6
HBD
187.1
PSA (Ų)
0.16
QED
3
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cystathionine beta-synthase CHEMBL3399911 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cystathionine beta-synthase | IC50 | = | 7800.0 | nM | 5.11 | 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 | HT-29 | 1 |
| 30108705 | 10.1039/C6MD00493H | Cystathionine gamma-lyase | 1 |
Data from ChEMBL 36 via Core Engine