Compound Detail
CHEMBL4167976
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C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)/C=C\c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL4167976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMOHJUXDKSMQOG-CPUVFPGGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
724.7
MW (Da)
4.72
ALogP
14
HBA
6
HBD
222.7
PSA (Ų)
0.09
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Cystathionine beta-synthase CHEMBL3399911 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 1500.0 | nM | 5.82 | Antiproliferative activity against human HT-29 cells assessed as decrease in cel... | 30108705 |
| Cystathionine beta-synthase | IC50 | = | 6200.0 | nM | 5.21 | 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