Compound Detail
CHEMBL3621605
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Cc1ccc(/N=N/c2sc(N3Nc4onc(-c5ccccc5)c4C3c3ccc(Cl)cc3)nc2C)cc1
Basic Information
| ChEMBL ID | CHEMBL3621605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTYJVWIUUPRQSW-NVQSTNCTSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
513.0
MW (Da)
8.42
ALogP
8
HBA
1
HBD
78.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.6
IC50 1 meas. best 10.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 10.57 | 10.57 | 0.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.6 | 9.43 | 0.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.717 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 0.027 | nM | 10.57 | Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation o... | - |
| Human immunodeficiency virus 1 | EC50 | = | 0.25 | nM | 9.6 | Antiviral activity against HIV1 RF infected in CEM-SS cells assessed as inhibiti... | - |
| Human immunodeficiency virus 1 | EC50 | = | 0.55 | nM | 9.26 | Antiviral activity against HIV1 3B infected in MT4 cells assessed as inhibition ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00282B | Human immunodeficiency virus 1 | 2 |
| - | 10.1039/C4MD00282B | ADMET | 2 |
| - | 10.1039/C4MD00282B | CEM-SS | 1 |
| - | 10.1039/C4MD00282B | MT4 | 1 |
| - | 10.1039/C4MD00282B | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| - | 10.1039/C4MD00282B | Plasma | 1 |
Data from ChEMBL 36 via Core Engine