Compound Detail
CHEMBL4113442
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COC(=O)N[C@H](C(=O)N[C@H](c1ccc([C@@H](CO)N(CCC(C)(C)C)S(=O)(=O)c2ccc3cc[nH]c3c2)s1)C(F)(F)F)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4113442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTXRIWGQXCHOMU-JHOVWCEZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
784.9
MW (Da)
7.67
ALogP
7
HBA
4
HBD
140.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gag-Pol polyprotein CHEMBL3638360 | IC50 | 10.05 | 10.05 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gag-Pol polyprotein | IC50 | = | 0.09 | nM | 10.05 | Inhibition Assay: The inhibition of WT HIV-1 protease was studied using the reac... | - |
Data from ChEMBL 36 via Core Engine