Compound Detail
CHEMBL4167058
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4167058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPZGRPOIKPGRQR-RPBOFIJWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
419.6
MW (Da)
2.77
ALogP
5
HBA
2
HBD
43.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.67 | 5.67 | 2140.0 | 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 | = | 17.0 | nM | 7.77 | Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of S... | 29795757 |
| Cytochrome P450 2D6 | IC50 | = | 2140.0 | nM | 5.67 | Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using... | 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