Compound Detail
CHEMBL87647
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Basic Information
| ChEMBL ID | CHEMBL87647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSIZSSASMKSUIU-UHFFFAOYSA-N |
1
Targets
7
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
450.3
MW (Da)
4.63
ALogP
7
HBA
2
HBD
114.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.0 | 8.52 | 1.0 | 7 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 600.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1.0 | nM | 9.0 | Potency evaluated against NNRTI-Resistant HIV-1 strain Gly190Ala | 15115397 |
| Human immunodeficiency virus 1 | EC50 | = | 2.0 | nM | 8.7 | Potency evaluated against NNRTI-Resistant HIV-1 strain Leu100Ile | 15115397 |
| Human immunodeficiency virus 1 | EC50 | = | 2.0 | nM | 8.7 | Potency evaluated against NNRTI-Resistant HIV-1 strain Val106Ala | 15115397 |
| Human immunodeficiency virus 1 | EC50 | = | 4.0 | nM | 8.4 | Potency evaluated against wild type HIV-1 strain IIIB | 15115397 |
| Human immunodeficiency virus 1 | EC50 | = | 4.0 | nM | 8.4 | Potency evaluated against NNRTI-Resistant HIV-1 strain Lys103Asn | 15115397 |
| Human immunodeficiency virus 1 | EC50 | = | 6.0 | nM | 8.22 | Potency evaluated against NNRTI-Resistant HIV-1 strain Tyr181Cys | 15115397 |
| Human immunodeficiency virus 1 | EC50 | = | 6.0 | nM | 8.22 | Potency evaluated against NNRTI-Resistant HIV-1 strain Tyr188Leu | 15115397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15115397 | 10.1021/jm030558s | Human immunodeficiency virus 1 | 7 |
| 15771441 | 10.1021/jm049439i | ADMET | 1 |
| 15771441 | 10.1021/jm049439i | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine