Compound Detail
CHEMBL211014
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Basic Information
| ChEMBL ID | CHEMBL211014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKIINEUWADSLBK-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
268.6
MW (Da)
1.53
ALogP
4
HBA
1
HBD
88.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.7
EC50 2 meas. best 4.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.7 | 6.3067 | 200.0 | 3 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of HIV integrase | 16546383 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 600.0 | nM | 6.22 | Inhibition of HIV1 recombinant integrase in pre-integration complex | 16546383 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of HIV1 recombinant integrase | 16546383 |
| Human immunodeficiency virus 1 | EC50 | = | 55000.0 | nM | 4.26 | Antiviral activity against wild-type HIV1 NL4-3 | 16546383 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16546383 | 10.1016/j.bmcl.2006.03.010 | Human immunodeficiency virus 1 | 5 |
| 16546383 | 10.1016/j.bmcl.2006.03.010 | Human immunodeficiency virus type 1 integrase | 3 |
| 16546383 | 10.1016/j.bmcl.2006.03.010 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 16546383 | 10.1016/j.bmcl.2006.03.010 | Human immunodeficiency virus type 1 protease | 1 |
| 16546383 | 10.1016/j.bmcl.2006.03.010 | Genome polyprotein | 1 |
| 16546383 | 10.1016/j.bmcl.2006.03.010 | Unchecked | 1 |
| 16546383 | 10.1016/j.bmcl.2006.03.010 | DNA polymerase I | 1 |
| 16546383 | 10.1016/j.bmcl.2006.03.010 | Bovine viral diarrhea virus 1 | 1 |
| 16546383 | 10.1016/j.bmcl.2006.03.010 | Respiratory syncytial virus | 1 |
| 16546383 | 10.1016/j.bmcl.2006.03.010 | Enterovirus | 1 |
Data from ChEMBL 36 via Core Engine