Compound Detail
CHEMBL200988
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Cc1cc(NCCCN2CCCC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(F)c1
Basic Information
| ChEMBL ID | CHEMBL200988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQCKQFOLQAVCNK-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
542.0
MW (Da)
6.07
ALogP
5
HBA
2
HBD
70.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.75 | 7.355 | 18.0 | 2 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.96 | 6.96 | 109.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 18.0 | nM | 7.75 | Antiviral activity against HIV1 3B in MT4 cells | 16420058 |
| Human immunodeficiency virus 1 | IC50 | = | 109.0 | nM | 6.96 | Antiviral activity against HIV1 K103N mutant using HeLa MAGI assay | 16420058 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 109.65 | nM | 6.96 | Inhibition of HIV1 reverse transcriptase K103N mutant by HeLa-MAGI assay | 18155520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16420058 | 10.1021/jm050670l | Human immunodeficiency virus 1 | 4 |
| 18155520 | 10.1016/j.bmcl.2007.11.134 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine