Compound Detail
CHEMBL4081436
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=S1(=O)CCC(NCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
Basic Information
| ChEMBL ID | CHEMBL4081436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLDXRZALYBNDPT-SXOMAYOGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
496.7
MW (Da)
3.42
ALogP
6
HBA
2
HBD
74.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 7.34 | 7.34 | 45.5 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.07 | 6.07 | 853.0 | 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 | = | 45.5 | nM | 7.34 | Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF... | 29350534 |
| Cytochrome P450 2D6 | IC50 | = | 853.0 | nM | 6.07 | Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells u... | 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