Compound Detail
CHEMBL4521018
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c1ccc(CN(Cc2ccc3c(c2)-c2cc(CN4CCCNCCNCCCNCC4)ccc2OCCO3)Cc2ccccn2)nc1
Basic Information
| ChEMBL ID | CHEMBL4521018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGIXJXVMIPYHMH-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
635.9
MW (Da)
4.48
ALogP
9
HBA
3
HBD
86.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.01 | 5.865 | 970.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 970.0 | nM | 6.01 | Antiviral activity against X4 tropic HIV-1 NL4-3 infected in human MT4 cells ass... | 30772128 |
| Human immunodeficiency virus 1 | EC50 | = | 1900.0 | nM | 5.72 | Antiviral activity against X4 tropic HIV-1 NL4-3 infected in human MT4 cells ass... | 30772128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30772128 | 10.1016/j.bmc.2019.02.013 | C-X-C chemokine receptor type 4 | 4 |
| 30772128 | 10.1016/j.bmc.2019.02.013 | Human immunodeficiency virus 1 | 4 |
| 30772128 | 10.1016/j.bmc.2019.02.013 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine