Compound Detail
CHEMBL178865
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Basic Information
| ChEMBL ID | CHEMBL178865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYLYXNZSRMQYRO-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
403.4
MW (Da)
2.45
ALogP
11
HBA
4
HBD
144.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.05
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.05 | 5.05 | 8900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of HIV1 integrase expressed in Escherichia coli BL21 (DE3) | 17608468 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of HIV1 reverse transcriptase | 17608468 |
| Human immunodeficiency virus 1 | EC50 | = | 8900.0 | nM | 5.05 | Effective concentration of the compound to inhibit the replication of human immu... | 15743172 |
| Human immunodeficiency virus 1 | EC50 | = | 8900.0 | nM | 5.05 | Antiviral activity against HIV1 NL4-3 in human PBMC | 17608468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15743172 | 10.1021/jm040158k | Human immunodeficiency virus 1 | 1 |
| 17608468 | 10.1021/jm070512p | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 17608468 | 10.1021/jm070512p | Human immunodeficiency virus type 1 integrase | 1 |
| 17608468 | 10.1021/jm070512p | Human immunodeficiency virus 1 | 1 |
| 17608468 | 10.1021/jm070512p | PBMC | 1 |
| 17608468 | 10.1021/jm070512p | ADMET | 1 |
Data from ChEMBL 36 via Core Engine