Compound Detail
CHEMBL4162609
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CN(C[C@H]1Cc2c(cccc2N2CCN3CCC[C@@H]3C2)CN1)[C@H]1CCCc2cccnc21
Basic Information
| ChEMBL ID | CHEMBL4162609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQPRUHDPQBQAIQ-PLXFJCCSSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
431.6
MW (Da)
3.39
ALogP
5
HBA
1
HBD
34.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.45
EC50 1 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 8.45 | 8.45 | 3.6 | 1 |
| C-X-C chemokine receptor type 4 CHEMBL2107 | EC50 | 8.44 | 8.44 | 3.6 | 1 |
| Muscarinic acetylcholine receptor CHEMBL2094109 | IC50 | 4.58 | 4.58 | 26100.0 | 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 | = | 3.59 | nM | 8.45 | Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of S... | 30052039 |
| C-X-C chemokine receptor type 4 | EC50 | = | 3.6 | nM | 8.44 | Antagonist activity at CXCR4 (unknown origin) expressed in human HEK293T cells a... | 38879970 |
| Muscarinic acetylcholine receptor | IC50 | = | 26100.0 | nM | 4.58 | Antagonist activity at mAChR in human CCRF-CEM cells assessed as inhibition of a... | 30052039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30052039 | 10.1021/acs.jmedchem.8b00450 | C-X-C chemokine receptor type 4 | 2 |
| 30052039 | 10.1021/acs.jmedchem.8b00450 | ADMET | 2 |
| 30052039 | 10.1021/acs.jmedchem.8b00450 | Muscarinic acetylcholine receptor | 1 |
| 30052039 | 10.1021/acs.jmedchem.8b00450 | Cytochrome P450 2D6 | 1 |
| 30052039 | 10.1021/acs.jmedchem.8b00450 | Cytochrome P450 3A4 | 1 |
| 30052039 | 10.1021/acs.jmedchem.8b00450 | No relevant target | 1 |
| 30052039 | 10.1021/acs.jmedchem.8b00450 | Unchecked | 1 |
| 38879970 | 10.1016/j.ejmech.2024.116594 | C-X-C chemokine receptor type 4 | 1 |
Data from ChEMBL 36 via Core Engine