Compound Detail
CHEMBL12659
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CC1=C(C(O)CO)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(C(O)CO)=C3C
Basic Information
| ChEMBL ID | CHEMBL12659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAVJVYKTGGHFIM-LNKBXFQTSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
630.7
MW (Da)
3.53
ALogP
8
HBA
8
HBD
212.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.26
IC50 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.26 | 4.26 | 54411.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 54411.0 | nM | 4.26 | Inhibition of HIV-1 P24 production. | 8164251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8164251 | 10.1021/jm00034a007 | Human immunodeficiency virus 1 | 2 |
| 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