Compound Detail
CHEMBL1645568
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CC(C)(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(O)nc21
Basic Information
| ChEMBL ID | CHEMBL1645568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQWBCFPRPQVLIK-MRXNPFEDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
448.9
MW (Da)
3.76
ALogP
6
HBA
3
HBD
112.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.57 | 7.635 | 2.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 2.7 | nM | 8.57 | Antiviral activity against VSV-G protein pseudotyped HIV1 luciferase reporter vi... | 21185178 |
| Human immunodeficiency virus 1 | EC50 | = | 199.0 | nM | 6.7 | Antiviral activity against VSV-G protein pseudotyped HIV1 luciferase reporter vi... | 21185178 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21185178 | 10.1016/j.bmcl.2010.11.108 | Human immunodeficiency virus 1 | 2 |
| 21185178 | 10.1016/j.bmcl.2010.11.108 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine