Compound Detail
CHEMBL3621612
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CC1=C(/N=N/c2ccccc2)N=C(N2Nc3onc(-c4ccccc4)c3C2c2ccc(Cl)cc2)NN1
Basic Information
| ChEMBL ID | CHEMBL3621612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJEGIHKVTXIUOP-NVQSTNCTSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
497.0
MW (Da)
6.16
ALogP
9
HBA
3
HBD
102.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.48
IC50 1 meas. best 10.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 10.35 | 10.35 | 0.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.48 | 9.42 | 0.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.05 | 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 | = | 0.045 | nM | 10.35 | Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation o... | - |
| Human immunodeficiency virus 1 | EC50 | = | 0.33 | nM | 9.48 | Antiviral activity against HIV1 3B infected in MT4 cells assessed as inhibition ... | - |
| Human immunodeficiency virus 1 | EC50 | = | 0.44 | nM | 9.36 | Antiviral activity against HIV1 RF infected in CEM-SS cells assessed as inhibiti... | - |
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