Compound Detail
CHEMBL4072645
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c1ccc(CNCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)nc1
Basic Information
| ChEMBL ID | CHEMBL4072645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIMHCJVBDXBOGC-ZWXJPIIXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
503.7
MW (Da)
5.36
ALogP
5
HBA
2
HBD
53.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 6.54 | 6.54 | 286.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.42 | 6.42 | 377.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.16 | 5.16 | 6940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 109.0 | nM | 6.96 | Inhibition of CYP3A4 (unknown origin) | 29350534 |
| C-X-C chemokine receptor type 4 | IC50 | = | 286.0 | nM | 6.54 | Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF... | 29350534 |
| Cytochrome P450 2D6 | IC50 | = | 377.0 | nM | 6.42 | Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells u... | 29350534 |
| Unchecked | IC50 | = | 6940.0 | nM | 5.16 | 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 | C-X-C chemokine receptor type 4 | 2 |
| 29350534 | 10.1021/acs.jmedchem.7b01420 | Unchecked | 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 |
Data from ChEMBL 36 via Core Engine