Compound Detail
CHEMBL135589
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Basic Information
| ChEMBL ID | CHEMBL135589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXAUKCWSBUACBG-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
2.86
ALogP
5
HBA
1
HBD
64.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.74
IC50 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | EC50 | 8.74 | 8.74 | 1.8 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.27 | 8.27 | 5.4 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | EC50 | 7.27 | 7.27 | 54.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.08 | 5.08 | 8240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | EC50 | = | 1.8 | nM | 8.74 | Concentration required to inhibit replication of HIV-1 HTLV-IIIB strain in PBL (... | 1469700 |
| Human immunodeficiency virus 1 | EC50 | = | 5.4 | nM | 8.27 | Effective concentration required for 50% protection of MT-4 cells against the cy... | 1469700 |
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 54.0 | nM | 7.27 | Inhibitory concentration against HIV-1 reverse transcriptase | 9435895 |
| Human immunodeficiency virus 1 | IC50 | = | 8240.0 | nM | 5.08 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... | 24657566 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1469700 | 10.1021/jm00103a009 | MT4 | 3 |
| 1469700 | 10.1021/jm00103a009 | ADMET | 2 |
| 1469700 | 10.1021/jm00103a009 | Human immunodeficiency virus 1 | 1 |
| 1469700 | 10.1021/jm00103a009 | NON-PROTEIN TARGET | 1 |
| 9435895 | 10.1021/jm970110p | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 24657566 | 10.1016/j.ejmech.2014.03.013 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine