Compound Detail
CHEMBL396688
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CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C(O)[C@@H](N(C)C)[C@@H]5[C@@H](O)[C@H]6C(=C(O)[C@]5(O)C4=O)C(=O)c4c(O)cccc4[C@@]6(C)O)CC3)cc21
Basic Information
| ChEMBL ID | CHEMBL396688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVMIWJLWWYJUKH-XJPLQMONSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
791.8
MW (Da)
0.34
ALogP
15
HBA
8
HBD
253.6
PSA (Ų)
0.15
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.92
EC50 1 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.92 | 4.8 | 12000.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.91 | 4.91 | 12200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of HIV1 recombinant integrase strand transfer activity | 17376679 |
| Human immunodeficiency virus 1 | EC50 | = | 12200.0 | nM | 4.91 | Antiviral activity against HIV1 3B in CEM cells assessed as inhibition of viral-... | 17376679 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of HIV1 recombinant integrase 3'-processing activity | 17376679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17376679 | 10.1016/j.bmcl.2006.11.055 | Human immunodeficiency virus type 1 integrase | 2 |
| 17376679 | 10.1016/j.bmcl.2006.11.055 | Human immunodeficiency virus 1 | 1 |
| 17376679 | 10.1016/j.bmcl.2006.11.055 | CCRF-CEM | 1 |
| 17376679 | 10.1016/j.bmcl.2006.11.055 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine