Compound Detail
CHEMBL4160496
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C[C@@H]1CN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)C[C@H](C)N1
Basic Information
| ChEMBL ID | CHEMBL4160496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHHVTZUPBAYGDQ-ZHJWVTAZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
419.6
MW (Da)
3.29
ALogP
5
HBA
2
HBD
43.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 7.21 | 7.21 | 61.0 | 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 | = | 61.0 | nM | 7.21 | Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of S... | 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