Compound Detail
CHEMBL197001
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Basic Information
| ChEMBL ID | CHEMBL197001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHFLPYUNNGWXOF-ODLFYWEKSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
383.8
MW (Da)
4.37
ALogP
5
HBA
1
HBD
68.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
EC50 1 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.52 | 6.39 | 30.0 | 3 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 30.0 | nM | 7.52 | In vitro concentration required to inhibit the HIV-1 integrase strand transfer | 16250669 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 220.0 | nM | 6.66 | In vitro concentration required to inhibit the overall HIV-1 integrase strand tr... | 16250669 |
| Human immunodeficiency virus 1 | EC50 | = | 4500.0 | nM | 5.35 | Effective concentration required to reduce HIV-1-induced cytopathic effect in MT... | 16250669 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 10190.0 | nM | 4.99 | In vitro concentration required to inhibit the HIV-1 integrase 3' strand transfe... | 16250669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16250669 | 10.1021/jm050549e | Human immunodeficiency virus type 1 integrase | 3 |
| 16250669 | 10.1021/jm050549e | MT4 | 2 |
| 16250669 | 10.1021/jm050549e | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine