Compound Detail
CHEMBL100082
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Basic Information
| ChEMBL ID | CHEMBL100082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPJZPJLQZLBRSE-YXIJECNZSA-M |
| Parent Compound | CHEMBL39092 |
| Active Moiety | CHEMBL39092 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
323.3
MW (Da)
3.22
ALogP
5
HBA
4
HBD
110.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 700.0 | nM | 6.16 | Effect upon disintegration catalyzed by the deletion mutant | 9667973 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 800.0 | nM | 6.1 | HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of targe... | 9667973 |
| CCRF-CEM | IC50 | = | 20000.0 | nM | 4.7 | Antiviral activity was measured as IC50 by calculating amount of virus present i... | 9667973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18316517 | 10.1128/aac.01361-07 | PBMC | 9 |
| 9667973 | 10.1021/jm980043e | CCRF-CEM | 5 |
| 18316517 | 10.1128/aac.01361-07 | Human T-cell leukemia virus type I | 3 |
| 9667973 | 10.1021/jm980043e | Human immunodeficiency virus type 1 integrase | 2 |
| 9667973 | 10.1021/jm980043e | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine