Compound Detail
CHEMBL4529751
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Basic Information
| ChEMBL ID | CHEMBL4529751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLQAGVXEAUFWBY-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
578.8
MW (Da)
4.11
ALogP
8
HBA
3
HBD
81.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.21
IC50 2 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 8.35 | 8.35 | 4.5 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.21 | 7.0433 | 61.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 | IC50 | = | 4.5 | nM | 8.35 | Competitive inhibition of TAMRAAc-TZ14011 binding to CXCR4 (unknown origin) expr... | 30772128 |
| C-X-C chemokine receptor type 4 | IC50 | = | 4.5 | nM | 8.35 | Inhibition of CXCR4 receptor (unknown origin) | 38879970 |
| Human immunodeficiency virus 1 | EC50 | = | 61.0 | nM | 7.21 | Antiviral activity against X4 tropic HIV-1 NL4-3 infected in human MT4 cells ass... | 30772128 |
| Human immunodeficiency virus 1 | EC50 | = | 110.0 | nM | 6.96 | Antiviral activity against X4 tropic HIV-1 NL4-3 infected in human MT4 cells ass... | 30772128 |
| Human immunodeficiency virus 1 | EC50 | = | 110.0 | nM | 6.96 | Antiviral activity against HIV-1 3B infected in human MT4 cells assessed as redu... | 38879970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30772128 | 10.1016/j.bmc.2019.02.013 | C-X-C chemokine receptor type 4 | 5 |
| 30772128 | 10.1016/j.bmc.2019.02.013 | Human immunodeficiency virus 1 | 4 |
| 30772128 | 10.1016/j.bmc.2019.02.013 | MT4 | 1 |
| 38879970 | 10.1016/j.ejmech.2024.116594 | C-X-C chemokine receptor type 4 | 1 |
| 38879970 | 10.1016/j.ejmech.2024.116594 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine