Compound Detail
CHEMBL89554
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Basic Information
| ChEMBL ID | CHEMBL89554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQSPYNMVSIKCOC-RITPCOANSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
247.2
MW (Da)
-0.46
ALogP
7
HBA
2
HBD
90.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.0
IC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.42 | 6.25 | 380.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| MT4 CHEMBL388 | EC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | EC50 | = | 10.0 | nM | 8.0 | Compound was tested for its anti-HIV activity against HIV-1 LAI in human periphe... | - |
| Human immunodeficiency virus 1 | EC50 | = | 380.0 | nM | 6.42 | Concentration required for antiviral activity in PBMC (human peripheral blood mo... | 8410975 |
| Human immunodeficiency virus 1 | EC50 | = | 840.0 | nM | 6.08 | Antiviral activity against HIV-1 LAV | 34213340 |
| Human immunodeficiency virus 1 | IC50 | = | 1400.0 | nM | 5.85 | Antiviral activity against HIV-1 LAV infected in human CEM cells | 37393791 |
| MT4 | EC50 | = | 2100.0 | nM | 5.68 | Compound was tested for its anti-HIV activity in acutely infected MT-4 cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8410975 | 10.1021/jm00070a006 | Human immunodeficiency virus 1 | 2 |
| - | 10.1016/S0960-894X(01)81256-7 | ADMET | 2 |
| 8410975 | 10.1021/jm00070a006 | Vero | 1 |
| - | 10.1016/S0960-894X(01)81256-7 | MT4 | 1 |
| - | 10.1016/S0960-894X(01)81256-7 | HepG2 | 1 |
| - | 10.1016/S0960-894X(01)81256-7 | Vero | 1 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | Human immunodeficiency virus 1 | 1 |
| 37393791 | 10.1016/j.ejmech.2023.115586 | Human immunodeficiency virus 1 | 1 |
| 37393791 | 10.1016/j.ejmech.2023.115586 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine