Compound Detail
CHEMBL4161949
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CN(C[C@H]1Cc2c(cccc2N2CCN(c3cccc(C(F)(F)F)c3)CC2)CN1)[C@H]1CCCc2cccnc21
Basic Information
| ChEMBL ID | CHEMBL4161949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORWBANIGPSNUGH-IRPSRAIASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
535.7
MW (Da)
5.45
ALogP
5
HBA
1
HBD
34.6
PSA (Ų)
0.47
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.66 | 5.66 | 2210.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.19 | 5.19 | 6480.0 | 1 |
| Muscarinic acetylcholine receptor CHEMBL2094109 | IC50 | 5.03 | 5.03 | 9250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 2210.0 | nM | 5.66 | Inhibition of human CYP3A4 | 30052039 |
| Cytochrome P450 2D6 | IC50 | = | 6480.0 | nM | 5.19 | Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes usin... | 30052039 |
| Muscarinic acetylcholine receptor | IC50 | = | 9250.0 | nM | 5.03 | 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 |
Data from ChEMBL 36 via Core Engine