Compound Detail
CHEMBL404836
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CC[C@H](C)[C@H](NC(=O)[C@@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)c2ccccc2)C(C)(C)C)CSC1(C)C)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL404836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKSPAGPRMDSVCQ-ZKJLQNRVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
739.0
MW (Da)
2.18
ALogP
8
HBA
6
HBD
200.0
PSA (Ų)
0.16
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gag-Pro polyprotein CHEMBL3346 | IC50 | 6.84 | 6.84 | 144.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gag-Pro polyprotein | IC50 | = | 144.0 | nM | 6.84 | 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