Compound Detail
CHEMBL4094400
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CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)CNC1CCC(F)(F)CC1
Basic Information
| ChEMBL ID | CHEMBL4094400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCTNZAWHTKKRHH-IZLXSDGUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
510.7
MW (Da)
6.06
ALogP
4
HBA
2
HBD
40.2
PSA (Ų)
0.43
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 6.78 | 6.78 | 168.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.69 | 5.69 | 2040.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.25 | 5.25 | 5580.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.73 | 4.73 | 18800.0 | 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 | = | 168.0 | nM | 6.78 | Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF... | 29350534 |
| Cytochrome P450 2D6 | IC50 | = | 2040.0 | nM | 5.69 | Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells u... | 29350534 |
| Cytochrome P450 3A4 | IC50 | = | 5580.0 | nM | 5.25 | Inhibition of CYP3A4 (unknown origin) | 29350534 |
| Unchecked | IC50 | = | 18800.0 | nM | 4.73 | Antagonist activity at mAChR in human CCRF-CEM cells assessed as decrease in ace... | 29350534 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29350534 | 10.1021/acs.jmedchem.7b01420 | Unchecked | 3 |
| 29350534 | 10.1021/acs.jmedchem.7b01420 | C-X-C chemokine receptor type 4 | 2 |
| 29350534 | 10.1021/acs.jmedchem.7b01420 | No relevant target | 2 |
| 29350534 | 10.1021/acs.jmedchem.7b01420 | Liver | 2 |
| 29350534 | 10.1021/acs.jmedchem.7b01420 | Cytochrome P450 2D6 | 1 |
| 29350534 | 10.1021/acs.jmedchem.7b01420 | Cytochrome P450 3A4 | 1 |
| 29350534 | 10.1021/acs.jmedchem.7b01420 | Cytochrome P450 2C19 | 1 |
| 29350534 | 10.1021/acs.jmedchem.7b01420 | Cytochrome P450 2C8 | 1 |
| 29350534 | 10.1021/acs.jmedchem.7b01420 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine