Compound Detail
CHEMBL355905
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Basic Information
| ChEMBL ID | CHEMBL355905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUHRPYOPXGWCTE-UHFFFAOYSA-N |
4
Targets
7
Activities
3
Assay Types
2
PK Parameters
15
Publications
0
Known Names
Molecular Properties
331.4
MW (Da)
2.37
ALogP
6
HBA
1
HBD
75.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.4
Kd 1 meas. best 8.33
Ki 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | IC50 | 8.4 | 8.4 | 4.0 | 3 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| ADMET CHEMBL612558 | Kd | 8.33 | 8.33 | 4.7 | 1 |
| Aromatase CHEMBL1978 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.62 | 4.62 | 24200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 1.0 | % | Rattus norvegicus |
| T1/2 | 0.08667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 6 | IC50 | = | 4.0 | nM | 8.4 | Binding affinity towards 5-hydroxytryptamine 6 receptor using [3H]- LSD as radio... | 14584934 |
| 5-hydroxytryptamine receptor 6 | IC50 | = | 4.0 | nM | 8.4 | Antagonist activity at recombinant human 5-HT6 receptor expressed in HEK293 cell... | 23787290 |
| 5-hydroxytryptamine receptor 6 | IC50 | = | 4.0 | nM | 8.4 | Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells | 24495863 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 3.981 | nM | 8.4 | Binding affinity for human 5-hydroxytryptamine 6 receptor | 15974573 |
| ADMET | Kd | = | 4.7 | nM | 8.33 | Apparent dissociation constant was determined | 14584934 |
| Aromatase | IC50 | = | 860.0 | nM | 6.07 | Inhibition of recombinant human Cytochrome P450 19A1 | 14584934 |
| Cytochrome P450 2C9 | IC50 | = | 24200.0 | nM | 4.62 | Inhibition of recombinant human Cytochrome P450 2C9 | 14584934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14584934 | 10.1021/jm034142q | Cytochrome P450 3A4 | 2 |
| 24495863 | 10.1016/j.bmc.2014.01.003 | 5-hydroxytryptamine receptor 6 | 2 |
| 14584934 | 10.1021/jm034142q | 5-hydroxytryptamine receptor 6 | 1 |
| 14584934 | 10.1021/jm034142q | Cytochrome P450 1A2 | 1 |
| 14584934 | 10.1021/jm034142q | Cytochrome P450 2C9 | 1 |
| 14584934 | 10.1021/jm034142q | Aromatase | 1 |
| 14584934 | 10.1021/jm034142q | Cytochrome P450 2D6 | 1 |
| 14584934 | 10.1021/jm034142q | ADMET | 1 |
| 15974573 | 10.1021/jm050247c | 5-hydroxytryptamine receptor 6 | 1 |
| 23787290 | 10.1016/j.bmc.2013.05.040 | 5-hydroxytryptamine receptor 6 | 1 |
| 24495863 | 10.1016/j.bmc.2014.01.003 | ADMET | 1 |
| 24495863 | 10.1016/j.bmc.2014.01.003 | Liver microsome | 1 |
| 24495863 | 10.1016/j.bmc.2014.01.003 | Rattus norvegicus | 1 |
| 24495863 | 10.1016/j.bmc.2014.01.003 | Nucleic Acid | 1 |
| 24495863 | 10.1016/j.bmc.2014.01.003 | Brain | 1 |
Data from ChEMBL 36 via Core Engine