Compound Detail
CHEMBL1172576
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COc1ccc(OCCOCCOCCOCCOCC#Cc2cn([C@H]3C=C[C@@H](CO)O3)c(=O)[nH]c2=O)c(CCNC(=S)Nc2ccc(Br)cn2)c1
Basic Information
| ChEMBL ID | CHEMBL1172576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLOXICUJPCKFAE-BHDXBOSCSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
804.7
MW (Da)
2.17
ALogP
13
HBA
4
HBD
176.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.51
IC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.51 | 5.51 | 3100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of HIV1 reverse transcriptase-mediated thymidine incorporation into D... | 20605472 |
| Human immunodeficiency virus 1 | EC50 | = | 3100.0 | nM | 5.51 | Antiviral activity against HIV1 3B infected in human MT-2 cells assessed as inhi... | 20605472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20605472 | 10.1016/j.bmc.2010.05.025 | Human immunodeficiency virus 1 | 1 |
| 20605472 | 10.1016/j.bmc.2010.05.025 | MT2 | 1 |
| 20605472 | 10.1016/j.bmc.2010.05.025 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine