Compound Detail
CHEMBL2170444
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Basic Information
| ChEMBL ID | CHEMBL2170444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRVNJYDAFWFMGM-BNUOYOMZSA-N |
| Parent Compound | CHEMBL2170298 |
| Active Moiety | CHEMBL2170298 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
414.7
MW (Da)
4.39
ALogP
4
HBA
2
HBD
30.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.9
IC50 1 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.9 | 6.9 | 125.0 | 1 |
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 125.0 | nM | 6.9 | Antiviral activity against HIV1 infected in MT4 cells expressing CXCR4 assessed ... | 22909088 |
| C-X-C chemokine receptor type 4 | IC50 | = | 350.0 | nM | 6.46 | Antagonist activity at human recombinant CXCR4 expressed in CHO cells assessed a... | 22909088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22909088 | 10.1021/jm300862u | C-X-C chemokine receptor type 4 | 6 |
| 22909088 | 10.1021/jm300862u | Unchecked | 2 |
| 22909088 | 10.1021/jm300862u | ADMET | 2 |
| 22909088 | 10.1021/jm300862u | Mus musculus | 1 |
| 22909088 | 10.1021/jm300862u | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22909088 | 10.1021/jm300862u | MT4 | 1 |
| 22909088 | 10.1021/jm300862u | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine