Compound Detail
CHEMBL1076641
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COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL1076641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVMZWTGQSRZSQY-WHXLMVBCSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
772.9
MW (Da)
5.76
ALogP
11
HBA
2
HBD
156.9
PSA (Ų)
0.13
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Raji CHEMBL614628 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 24.0 | hr | - |
| T1/2 | 4.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 160.0 | nM | 6.8 | Cytotoxicity against HEK293 cells after 72 hrs by luminescence assay | 20129783 |
| Raji | IC50 | = | 170.0 | nM | 6.77 | Cytotoxicity against human Raji cells after 72 hrs by luminescence assay | 20129783 |
| HepG2 | IC50 | = | 220.0 | nM | 6.66 | Cytotoxicity against human HepG2 cells after 72 hrs by luminescence assay | 20129783 |
| Trypanosoma brucei brucei | IC50 | = | 460.0 | nM | 6.34 | Antitrypanosomal activity against Trypanosoma brucei brucei after 48 hrs by lumi... | 20129783 |
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