Compound Detail
CHEMBL404702
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CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NCc1ccccc1C)C(C)(C)C)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL404702 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLZMXPVDWZGEHM-BDTPPSSTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
729.9
MW (Da)
3.79
ALogP
7
HBA
5
HBD
156.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gag-Pro polyprotein CHEMBL3346 | IC50 | 6.99 | 6.99 | 103.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gag-Pro polyprotein | IC50 | = | 103.0 | nM | 6.99 | Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)... | 18006315 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18006315 | 10.1016/j.bmcl.2007.10.066 | Protease | 1 |
| 18006315 | 10.1016/j.bmcl.2007.10.066 | Gag-Pro polyprotein | 1 |
Data from ChEMBL 36 via Core Engine