Compound Detail
CHEMBL40091
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Basic Information
| ChEMBL ID | CHEMBL40091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLJGNNUWYMFUAN-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
306.4
MW (Da)
2.38
ALogP
5
HBA
1
HBD
64.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.44
IC50 1 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | EC50 | 5.44 | 5.44 | 3600.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.26 | 5.26 | 5480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 3600.0 | nM | 5.44 | Inhibition of HIV-1 reverse transcriptase at 37 degree Centigrade | 11170624 |
| Human immunodeficiency virus 1 | EC50 | = | 3600.0 | nM | 5.44 | Effective concentration required for 50% protection of MT-4 cells against the cy... | 1469700 |
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 3600.0 | nM | 5.44 | Inhibitory concentration against HIV-1 reverse transcriptase | 9435895 |
| Human immunodeficiency virus 1 | IC50 | = | 5480.0 | nM | 5.26 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... | 24657566 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12086483 | 10.1021/jm010580q | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 11170624 | 10.1021/jm000255n | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 1469700 | 10.1021/jm00103a009 | Human immunodeficiency virus 1 | 1 |
| 1469700 | 10.1021/jm00103a009 | NON-PROTEIN TARGET | 1 |
| 1469700 | 10.1021/jm00103a009 | MT4 | 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