Compound Detail
CHEMBL4174290
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Basic Information
| ChEMBL ID | CHEMBL4174290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPLCBNLGVGQEFT-ZPZUNKDASA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
404.6
MW (Da)
3.87
ALogP
4
HBA
2
HBD
40.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.97 | 4.97 | 10700.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| Acetylcholine receptor subunit alpha CHEMBL4808 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 | IC50 | = | 16.0 | nM | 7.8 | Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of S... | 29795757 |
| Cytochrome P450 2D6 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using... | 29795757 |
| Alpha-2A adrenergic receptor | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of adrenergic alpha2A receptor (unknown origin) | 29795757 |
| Acetylcholinesterase | IC50 | = | 10700.0 | nM | 4.97 | Inhibition of AChE (unknown origin) | 29795757 |
| Mu-type opioid receptor | IC50 | = | 11300.0 | nM | 4.95 | Inhibition of mu opioid receptor (unknown origin) | 29795757 |
| Acetylcholine receptor subunit alpha | IC50 | = | 11300.0 | nM | 4.95 | Inhibition of nAChR alpha1 (unknown origin) | 29795757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29795757 | 10.1021/acsmedchemlett.8b00030 | Unchecked | 4 |
| 29795757 | 10.1021/acsmedchemlett.8b00030 | ADMET | 3 |
| 29795757 | 10.1021/acsmedchemlett.8b00030 | C-X-C chemokine receptor type 4 | 2 |
| 29795757 | 10.1021/acsmedchemlett.8b00030 | Muscarinic acetylcholine receptor | 1 |
| 29795757 | 10.1021/acsmedchemlett.8b00030 | Cytochrome P450 2D6 | 1 |
| 29795757 | 10.1021/acsmedchemlett.8b00030 | Cytochrome P450 3A4 | 1 |
| 29795757 | 10.1021/acsmedchemlett.8b00030 | No relevant target | 1 |
| 29795757 | 10.1021/acsmedchemlett.8b00030 | Alpha-2A adrenergic receptor | 1 |
| 29795757 | 10.1021/acsmedchemlett.8b00030 | Mu-type opioid receptor | 1 |
| 29795757 | 10.1021/acsmedchemlett.8b00030 | Acetylcholine receptor subunit alpha | 1 |
| 29795757 | 10.1021/acsmedchemlett.8b00030 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine