Compound Detail
CHEMBL349996
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NC(N)=NCCCC(NC(=O)c1ccc2ccc3cccc4ccc1c2c34)C(=O)NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)C(O)C1O
Basic Information
| ChEMBL ID | CHEMBL349996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPEXILGJQXELHF-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
706.8
MW (Da)
-2.21
ALogP
12
HBA
11
HBD
300.0
PSA (Ų)
0.03
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.55
Kd 2 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 REV CHEMBL3852 | Kd | 8.07 | 8.07 | 8.5 | 1 |
| Protein Tat CHEMBL4609 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Protein Tat CHEMBL4609 | Kd | 7.52 | 7.52 | 30.0 | 1 |
| Human immunodeficiency virus type 1 REV CHEMBL3852 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 REV | Kd | = | 8.5 | nM | 8.07 | Dissociation constant was determined for Rev Response Element RNA IIB | 11229778 |
| Protein Tat | IC50 | = | 28.0 | nM | 7.55 | Inhibition of Tat peptide binding to HIV-1 TAR RNA | 11229778 |
| Protein Tat | Kd | = | 30.0 | nM | 7.52 | Dissociation constant for TAR RNA | 11229778 |
| Human immunodeficiency virus type 1 REV | IC50 | = | 350.0 | nM | 6.46 | Inhibitory activity against peptide binding to the Rev Response Element RNA IIB ... | 11229778 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11229778 | 10.1016/s0960-894x(01)00005-1 | Protein Tat | 2 |
| 11229778 | 10.1016/s0960-894x(01)00005-1 | Human immunodeficiency virus type 1 REV | 2 |
Data from ChEMBL 36 via Core Engine