Compound Detail
CHEMBL444821
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Basic Information
| ChEMBL ID | CHEMBL444821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YADLZLRNLRNTCM-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
297.4
MW (Da)
4.79
ALogP
3
HBA
1
HBD
42.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.42
EC50 2 meas. best 5.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.79 | 5.79 | 1640.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.42 | 4.995 | 3800.0 | 2 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.1 | 5.1 | 8000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1640.0 | nM | 5.79 | Antiviral activity against HIV1 RF in human CEM-SS cells assessed as inhibition ... | 11430019 |
| Human immunodeficiency virus 1 | EC50 | = | 1640.0 | nM | 5.79 | Antiviral activity against HIV1 infected in CEM-SS cells assessed as virus-induc... | 8778237 |
| Human immunodeficiency virus 1 | IC50 | = | 3800.0 | nM | 5.42 | Antiviral activity against Human immunodeficiency virus 1 NL4.3 infected human C... | 20350812 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of HIV1 reverse transcriptase | 11430019 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of HIV1 reverse transcriptase | 8778237 |
| Human immunodeficiency virus 1 | IC50 | = | 26900.0 | nM | 4.57 | Antiviral activity against HIV1 infected in CEM-SS cells assessed as virus-induc... | 8778237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8778237 | 10.1021/np960250m | Human immunodeficiency virus 1 | 2 |
| 20350812 | 10.1016/j.bmc.2010.03.015 | Human immunodeficiency virus 1 | 2 |
| 11430019 | 10.1021/np0003995 | Human immunodeficiency virus 1 | 1 |
| 11430019 | 10.1021/np0003995 | ADMET | 1 |
| 11430019 | 10.1021/np0003995 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 8778237 | 10.1021/np960250m | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 20350812 | 10.1016/j.bmc.2010.03.015 | CCRF-CEM | 1 |
| 20350812 | 10.1016/j.bmc.2010.03.015 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine