Compound Detail
CHEMBL103299
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Basic Information
| ChEMBL ID | CHEMBL103299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKJXAQYPOTYDLO-UHFFFAOYSA-N |
6
Targets
6
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
135.2
MW (Da)
1.50
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.11
EC50 1 meas. best 5.36
Kd 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| Serotonin (5-HT) receptor CHEMBL2094123 | Kd | 5.51 | 5.51 | 3090.3 | 1 |
| Cytochrome P450 2A5 CHEMBL4085 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Trace amine-associated receptor 1 CHEMBL5857 | EC50 | 5.36 | 5.36 | 4380.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 77.0 | nM | 7.11 | Inhibition of SARS-Cov-2 main protease using fluorogenic substrate [5-FAM]-AVLQS... | 38516605 |
| Serotonin (5-HT) receptor | Kd | = | 3090.3 | nM | 5.51 | Affinity against 5-hydroxytryptamine receptors in rat fundus model | 7365744 |
| Cytochrome P450 2A5 | IC50 | = | 4000.0 | nM | 5.4 | Inhibitory concentration against mouse cytochrome P450 2A5 | 15658857 |
| Trace amine-associated receptor 1 | EC50 | = | 4380.0 | nM | 5.36 | Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA1... | 18602830 |
| Cytochrome P450 2A6 | IC50 | = | 5300.0 | nM | 5.28 | Inhibitory concentration against human cytochrome P450 2A6 | 15658857 |
| Cytochrome P450 1A2 | IC50 | = | 14000.0 | nM | 4.85 | Inhibitory concentration against recombinant human cytochrome P450 1A2 | 15916432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3988442 | Unchecked | 3 |
| 18602830 | 10.1016/j.bmc.2008.06.009 | Trace amine-associated receptor 1 | 2 |
| - | 10.6019/CHEMBL4513160 | Pseudomonas aeruginosa | 2 |
| 7365744 | 10.1021/jm00177a017 | Serotonin (5-HT) receptor | 1 |
| 15916432 | 10.1021/jm0489713 | Cytochrome P450 1A2 | 1 |
| 15658857 | 10.1021/jm049536b | Cytochrome P450 2A6 | 1 |
| 15658857 | 10.1021/jm049536b | Cytochrome P450 2A5 | 1 |
| - | 10.6019/CHEMBL4513160 | Acinetobacter baumannii | 1 |
| 38516605 | 10.1039/d3md00719g | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine