Compound Detail
CHEMBL4177355
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N[C@H](C(=O)Nc1cncc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1
Basic Information
| ChEMBL ID | CHEMBL4177355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDJSWKGASXPZBP-QRKAHDCESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
622.1
MW (Da)
3.95
ALogP
6
HBA
3
HBD
117.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.55
IC50 1 meas. best 10.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 10.92 | 10.92 | 0.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.55 | 8.55 | 2.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 0.012 | nM | 10.92 | Inhibition of HIV1 protease expressed in Escherichia coli using Val-Ser-Gln-Asn-... | 29259750 |
| Human immunodeficiency virus 1 | EC50 | = | 2.8 | nM | 8.55 | Antiviral activity against HIV1 infected in GFP expressing human MT4 cells asses... | 29259750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29259750 | 10.1021/acsmedchemlett.7b00386 | Human immunodeficiency virus 1 | 2 |
| 29259750 | 10.1021/acsmedchemlett.7b00386 | Protease | 2 |
Data from ChEMBL 36 via Core Engine