Compound Detail
CHEMBL242883
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Basic Information
| ChEMBL ID | CHEMBL242883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRUSKPJMJZAOMS-WJDWOHSUSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
282.3
MW (Da)
2.99
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.3
EC50 3 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.3 | 7.21 | 50.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.8 | 6.6533 | 160.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of HIV1 integrase strand transfer activity | 19719237 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 50.12 | nM | 7.3 | Inhibition of HIV-1 integrase | 20488589 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 93.0 | nM | 7.03 | Inhibition of HIV1 integrase expressed in Escherichia coli BL21 (DE3) | 17608468 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of HCV integrase | 22100256 |
| Human immunodeficiency virus 1 | EC50 | = | 160.0 | nM | 6.8 | Antiviral activity against HIV1 NL4-3 in human PBMC | 17608468 |
| Human immunodeficiency virus 1 | EC50 | = | 160.0 | nM | 6.8 | Antiviral activity against wild type HIV1 3B infected in human MT4 cells assesse... | 28314598 |
| Human immunodeficiency virus 1 | EC50 | = | 440.0 | nM | 6.36 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... | 19719237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17608468 | 10.1021/jm070512p | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 17608468 | 10.1021/jm070512p | Human immunodeficiency virus type 1 integrase | 1 |
| 17608468 | 10.1021/jm070512p | Human immunodeficiency virus 1 | 1 |
| 17608468 | 10.1021/jm070512p | PBMC | 1 |
| 17608468 | 10.1021/jm070512p | ADMET | 1 |
| 19719237 | 10.1021/jm900460z | Human immunodeficiency virus type 1 integrase | 1 |
| 19719237 | 10.1021/jm900460z | Human immunodeficiency virus 1 | 1 |
| 19719237 | 10.1021/jm900460z | MT4 | 1 |
| 19450984 | 10.1016/j.bmc.2009.04.058 | Human immunodeficiency virus type 1 integrase | 1 |
| 20488589 | 10.1016/j.ejmech.2010.04.030 | Human immunodeficiency virus type 1 integrase | 1 |
| 22100256 | 10.1016/j.bmc.2011.10.058 | Unchecked | 1 |
| 28314598 | 10.1016/j.bmcl.2017.03.009 | Human immunodeficiency virus 1 | 1 |
| 28314598 | 10.1016/j.bmcl.2017.03.009 | MT4 | 1 |
| 28314598 | 10.1016/j.bmcl.2017.03.009 | Unchecked | 1 |
| 28314598 | 10.1016/j.bmcl.2017.03.009 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine