Compound Detail
CHEMBL561027
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COc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1-c1cc[nH]n1
Basic Information
| ChEMBL ID | CHEMBL561027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEYSBZZZIHBAOV-MRXNPFEDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
2.64
ALogP
5
HBA
1
HBD
95.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 56.0 | nM | 7.25 | Antiviral activity against HIV1 expressed in 293T cells assessed as protection a... | 19534463 |
| Unchecked | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of HIV1 3B recombinant gp120/sCD4 binding interaction by ELISA | 19534463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19534463 | 10.1021/jm900330x | Human immunodeficiency virus 1 | 1 |
| 19534463 | 10.1021/jm900330x | Unchecked | 1 |
| 19534463 | 10.1021/jm900330x | ADMET | 1 |
Data from ChEMBL 36 via Core Engine