Compound Detail
CHEMBL452901
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Basic Information
| ChEMBL ID | CHEMBL452901 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNEMMAAHBKHXLP-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
173.6
MW (Da)
1.98
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.51
IC50 1 meas. best 2.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trace amine-associated receptor 1 CHEMBL5857 | EC50 | 6.51 | 6.51 | 312.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 2.68 | 2.68 | 2100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trace amine-associated receptor 1 | EC50 | = | 312.0 | nM | 6.51 | Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA1... | 18602830 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 2100000.0 | nM | 2.68 | Inhibition of HIV-1 reverse transcriptase RT52A mutant using ABTS as substrate p... | 37115705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18602830 | 10.1016/j.bmc.2008.06.009 | Trace amine-associated receptor 1 | 2 |
| 37115705 | 10.1021/acs.jmedchem.2c01681 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
Data from ChEMBL 36 via Core Engine