Compound Detail
CHEMBL3094524
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)c1Oc1cc(NC2CCN(Cc3ccncc3)CC2)nc(Nc2ccc(C#N)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL3094524 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWZHZHFHNKUNKO-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
5.84
ALogP
9
HBA
2
HBD
122.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.33
IC50 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.33 | 6.335 | 47.0 | 2 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 47.0 | nM | 7.33 | Antiviral activity against HIV1 3B infected in human MT-4 cells assessed as prot... | 24239481 |
| Human immunodeficiency virus 1 | EC50 | = | 4600.0 | nM | 5.34 | Antiviral activity against drug-resistant HIV1 RES056 harboring reverse transcri... | 24239481 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of recombinant HIV1 reverse transcriptase using poly rA:dT as templat... | 24239481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24239481 | 10.1016/j.bmcl.2013.10.059 | Unchecked | 2 |
| 24239481 | 10.1016/j.bmcl.2013.10.059 | Human immunodeficiency virus 1 | 2 |
| 24239481 | 10.1016/j.bmcl.2013.10.059 | MT4 | 1 |
| 24239481 | 10.1016/j.bmcl.2013.10.059 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine