Compound Detail
CHEMBL3828743
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N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1
Basic Information
| ChEMBL ID | CHEMBL3828743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUUHZXOSBUCFJO-ZKBLBJRCSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
674.0
MW (Da)
4.83
ALogP
7
HBA
4
HBD
127.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.15
EC50 1 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 9.15 | 9.125 | 0.7 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.57 | 7.57 | 27.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 25.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 0.7 | nM | 9.15 | Inhibition of HIV1 protease expressed in Escherichia coli using Val-Ser-Gln-Asn-... | 29259750 |
| Protease | IC50 | = | 0.8 | nM | 9.1 | Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as ... | 27437081 |
| Human immunodeficiency virus 1 | EC50 | = | 27.0 | nM | 7.57 | Antiviral activity against HIV1 infected in GFP expressing human MT4 cells asses... | 29259750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27437081 | 10.1021/acsmedchemlett.6b00135 | Rattus norvegicus | 2 |
| 27437081 | 10.1021/acsmedchemlett.6b00135 | Protease | 1 |
| 27437081 | 10.1021/acsmedchemlett.6b00135 | Human immunodeficiency virus 1 | 1 |
| 29259750 | 10.1021/acsmedchemlett.7b00386 | Human immunodeficiency virus 1 | 1 |
| 29259750 | 10.1021/acsmedchemlett.7b00386 | Protease | 1 |
Data from ChEMBL 36 via Core Engine