Compound Detail
CHEMBL324788
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CC1=C(CCOC(=O)C2=CC2)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)c(CCOC(=O)C1=CC1)c3C
Basic Information
| ChEMBL ID | CHEMBL324788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVEOSMIZFYTGKJ-YAUQGLDISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
730.8
MW (Da)
7.35
ALogP
8
HBA
4
HBD
184.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 6.56 | 6.56 | 275.0 | 1 |
| Human immunodeficiency virus type 2 pol protein CHEMBL5074 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 275.0 | nM | 6.56 | Inhibition of HIV-1 protease in 5%DMSO | 1527792 |
| Human immunodeficiency virus type 2 pol protein | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of HIV-2 protease in 5%DMSO | 1527792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1527792 | 10.1021/jm00096a020 | Human immunodeficiency virus type 1 protease | 2 |
| 1527792 | 10.1021/jm00096a020 | Human immunodeficiency virus type 2 pol protein | 1 |
| 1527792 | 10.1021/jm00096a020 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine