Compound Detail
CHEMBL233025
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CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL233025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJXOFNUAQFCRFQ-QTCJXMFWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
984.2
MW (Da)
-1.38
ALogP
13
HBA
11
HBD
336.2
PSA (Ų)
0.05
QED
3
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gag-Pro polyprotein CHEMBL3346 | IC50 | 6.8 | 6.8 | 159.0 | 1 |
| Protease CHEMBL4296327 | IC50 | 6.8 | 6.8 | 159.0 | 1 |
| Protease CHEMBL5297 | IC50 | 6.8 | 6.8 | 159.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gag-Pro polyprotein | IC50 | = | 159.0 | nM | 6.8 | Inhibition of HTLV1 protease L40I mutant expressed in Escherichia coli BL21(DE3)... | 18006315 |
| Protease | IC50 | = | 159.0 | nM | 6.8 | Inhibition of HTLV1 protease1 | 18400502 |
| Protease | IC50 | = | 159.0 | nM | 6.8 | Inhibition of HTLV1 protease L40I mutant | 18558491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17448657 | 10.1016/j.bmcl.2007.04.019 | Unchecked | 2 |
| 18558491 | 10.1016/j.bmc.2008.05.052 | Protease | 2 |
| 18006315 | 10.1016/j.bmcl.2007.10.066 | Gag-Pro polyprotein | 1 |
| 18006315 | 10.1016/j.bmcl.2007.10.066 | Protease | 1 |
| 18400502 | 10.1016/j.bmc.2008.03.055 | Protease | 1 |
Data from ChEMBL 36 via Core Engine