Compound Detail
CHEMBL4074049
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
Basic Information
| ChEMBL ID | CHEMBL4074049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNZYHVDGZRQQIJ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
5.13
ALogP
9
HBA
3
HBD
143.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.38
IC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.38 | 7.38 | 42.2 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | EC50 | 6.82 | 6.79 | 152.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.4 | 4020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 42.2 | nM | 7.38 | Antiviral activity against wild type HIV1 3B harboring reverse transcriptase inf... | 28481112 |
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 152.0 | nM | 6.82 | Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 c... | 28481112 |
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 175.0 | nM | 6.76 | Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 c... | 28481112 |
| Unchecked | IC50 | = | 4020.0 | nM | 5.4 | Inhibition of recombinant wild type HIV1 3B reverse transcriptase infected in hu... | 28481112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28481112 | 10.1021/acs.jmedchem.7b00332 | Unchecked | 11 |
| 28481112 | 10.1021/acs.jmedchem.7b00332 | Human immunodeficiency virus type 1 reverse transcriptase | 7 |
| 28481112 | 10.1021/acs.jmedchem.7b00332 | Human immunodeficiency virus 1 | 1 |
| 28481112 | 10.1021/acs.jmedchem.7b00332 | Human immunodeficiency virus 2 | 1 |
| 28481112 | 10.1021/acs.jmedchem.7b00332 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine