Compound Detail
CHEMBL1076644
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COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c3cccc(C(=O)c5ccccc5)c3)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL1076644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYMSOJINPHSSSE-UTLYFPIKSA-N |
0
Targets
0
Activities
0
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
820.9
MW (Da)
5.79
ALogP
12
HBA
2
HBD
174.0
PSA (Ų)
0.07
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 24.0 | hr | - |
| T1/2 | 6.2 | hr | Mus musculus |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20129783 | 10.1016/j.bmcl.2010.01.009 | Unchecked | 5 |
| 20129783 | 10.1016/j.bmcl.2010.01.009 | ADMET | 4 |
| 20129783 | 10.1016/j.bmcl.2010.01.009 | No relevant target | 1 |
| 20129783 | 10.1016/j.bmcl.2010.01.009 | HEK293 | 1 |
| 20129783 | 10.1016/j.bmcl.2010.01.009 | Raji | 1 |
| 20129783 | 10.1016/j.bmcl.2010.01.009 | Trypanosoma brucei brucei | 1 |
| 20129783 | 10.1016/j.bmcl.2010.01.009 | HepG2 | 1 |
| 20129783 | 10.1016/j.bmcl.2010.01.009 | BJ | 1 |
| 20129783 | 10.1016/j.bmcl.2010.01.009 | Prostaglandin G/H synthase 1 | 1 |
| 20129783 | 10.1016/j.bmcl.2010.01.009 | Prostaglandin G/H synthase 2 | 1 |
| 20129783 | 10.1016/j.bmcl.2010.01.009 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine