Compound Detail
CHEMBL408667
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CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5C(COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c4C(COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c3CCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL408667 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDVIXLIAXMJOBZ-WNHXZLMMSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
951.0
MW (Da)
9.14
ALogP
12
HBA
4
HBD
237.2
PSA (Ų)
0.07
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human rhinovirus A protease CHEMBL2857 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 6.16 | 5.7367 | 700.0 | 3 |
| Human immunodeficiency virus type 2 pol protein CHEMBL5074 | IC50 | 5.81 | 5.81 | 1550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human rhinovirus A protease | IC50 | = | 550.0 | nM | 6.26 | Inhibitory concentration against HIV-2 protease in the absence of DMSO | 1527792 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 700.0 | nM | 6.16 | Inhibition of HIV-1 protease in 5%DMSO | 1527792 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 900.0 | nM | 6.05 | Inhibitory concentration against HIV-1 protease in the absence of DMSO | 1527792 |
| Human immunodeficiency virus type 2 pol protein | IC50 | = | 1550.0 | nM | 5.81 | Inhibition of HIV-2 protease in 5%DMSO | 1527792 |
| Human immunodeficiency virus type 1 protease | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of HIV-1 protease in 10% fetal calf serum(FCS) | 1527792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1527792 | 10.1021/jm00096a020 | Human immunodeficiency virus type 1 protease | 3 |
| 1527792 | 10.1021/jm00096a020 | Human immunodeficiency virus type 2 pol protein | 1 |
| 1527792 | 10.1021/jm00096a020 | NON-PROTEIN TARGET | 1 |
| 1527792 | 10.1021/jm00096a020 | Human rhinovirus A protease | 1 |
Data from ChEMBL 36 via Core Engine