Compound Detail
CHEMBL4084419
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Basic Information
| ChEMBL ID | CHEMBL4084419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYYSMZCCSNLTHZ-NSHDSACASA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
302.4
MW (Da)
1.55
ALogP
5
HBA
1
HBD
59.4
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 6.72 | 6.685 | 190.6 | 2 |
| Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962 | Ki | 6.65 | 6.65 | 224.0 | 1 |
| D(4) dopamine receptor CHEMBL219 | Ki | 6.15 | 6.1367 | 708.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | Ki | = | 190.55 | nM | 6.72 | GPCRScan assay: inhibition of GABAA/BZP | - |
| GABA-A receptor; anion channel | Ki | = | 224.22 | nM | 6.65 | GPCRScan assay: inhibition of GABAA/BZP | - |
| Gamma-aminobutyric acid receptor subunit alpha-1 | Ki | = | 224.0 | nM | 6.65 | Selectivity interaction (GPCR panel (PDSP screen)) EUB0000587a GABRA1 | - |
| D(4) dopamine receptor | Ki | = | 707.95 | nM | 6.15 | GPCRScan assay: inhibition of D4 | - |
| D(4) dopamine receptor | Ki | = | 735.98 | nM | 6.13 | GPCRScan assay: inhibition of D4 | - |
| D(4) dopamine receptor | Ki | = | 736.0 | nM | 6.13 | Selectivity interaction (GPCR panel (PDSP screen)) EUB0000587a DRD4 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 10 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 10 |
| - | 10.6019/CHEMBL4689842 | U2OS | 9 |
| - | 10.6019/CHEMBL4507271 | Unchecked | 8 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.1158/2159-8290.CD-23-0050 | Colon cancer organoid | 5 |
| - | 10.6019/CHEMBL4507271 | GABA-A receptor; anion channel | 4 |
| - | 10.6019/CHEMBL4507271 | Muscarinic acetylcholine receptor M5 | 3 |
| - | 10.6019/CHEMBL4507271 | Sodium-dependent serotonin transporter | 3 |
| - | 10.6019/CHEMBL4507271 | Sigma non-opioid intracellular receptor 1 | 3 |
| - | 10.6019/CHEMBL4507271 | D(4) dopamine receptor | 3 |
| - | 10.6019/CHEMBL4507271 | Alpha-2A adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4507271 | Alpha-2B adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4507271 | Alpha-1D adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4507271 | Alpha-1B adrenergic receptor | 1 |
| - | 10.6019/CHEMBL4507271 | Sodium-dependent dopamine transporter | 1 |
| - | 10.1021/acschembio.2c00877 | Colon organoid | 1 |
| - | 10.6019/CHEMBL4507271 | Beta-3 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine