Compound Detail
CHEMBL152397
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NC1CC(N)C(OC2OC(CNC(=O)c3ccc4ccc5cccc6ccc3c4c56)C(O)C(O)C2N)C(O)C1O
Basic Information
| ChEMBL ID | CHEMBL152397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGCPGAGFXSSPEB-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
550.6
MW (Da)
-0.75
ALogP
10
HBA
8
HBD
206.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Kd 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 REV CHEMBL3852 | Kd | 6.62 | 6.62 | 240.0 | 1 |
| Protein Tat CHEMBL4609 | Kd | 6.54 | 6.54 | 290.0 | 1 |
| Protein Tat CHEMBL4609 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Human immunodeficiency virus type 1 REV CHEMBL3852 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 REV | Kd | = | 240.0 | nM | 6.62 | Dissociation constant was determined in presence of Rev Response Element RNA IIB | 11229778 |
| Protein Tat | Kd | = | 290.0 | nM | 6.54 | Dissociation constant for TAR RNA | 11229778 |
| Protein Tat | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of Tat peptide binding to HIV-1 TAR RNA | 11229778 |
| Human immunodeficiency virus type 1 REV | IC50 | = | 19000.0 | nM | 4.72 | 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