Compound Detail
CHEMBL4174727
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Basic Information
| ChEMBL ID | CHEMBL4174727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLQQKXMYXPIYTH-JSVKHPCNSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
3.68
ALogP
4
HBA
2
HBD
54.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.89 | 4.89 | 13000.0 | 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 | = | 80.0 | nM | 7.1 | Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of C... | 29456793 |
| Cytochrome P450 2D6 | IC50 | = | 190.0 | nM | 6.72 | Inhibition of recombinant human CYP2D6 expressed in insect microsomes using AMMC... | 29456793 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 9600.0 | nM | 5.02 | Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition o... | 29456793 |
| Cytochrome P450 3A4 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of CYP3A4 (unknown origin) using BFC as substrate | 29456793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29456793 | 10.1021/acsmedchemlett.7b00406 | ADMET | 3 |
| 29456793 | 10.1021/acsmedchemlett.7b00406 | No relevant target | 2 |
| 29456793 | 10.1021/acsmedchemlett.7b00406 | C-X-C chemokine receptor type 4 | 1 |
| 29456793 | 10.1021/acsmedchemlett.7b00406 | Muscarinic acetylcholine receptor M3 | 1 |
| 29456793 | 10.1021/acsmedchemlett.7b00406 | Cytochrome P450 2D6 | 1 |
| 29456793 | 10.1021/acsmedchemlett.7b00406 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine