Compound Detail
CHEMBL4555342
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C[C@@]1(CO)C[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]13O[C@@H](CO)[C@@](C)(CC[C@@H]21)[C@H]3Br
Basic Information
| ChEMBL ID | CHEMBL4555342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRURFJGZRRTEDE-SEQAXBNQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
2.87
ALogP
4
HBA
3
HBD
69.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of human factor Xa using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preinc... | 30792102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30792102 | 10.1016/j.bmc.2019.02.032 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine