Compound Detail
CHEMBL2367715
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C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CNCc2ccccn2)cc1)c1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL2367715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYMDKKVILQGGBT-ZTOMLWHTSA-N |
2
Targets
4
Activities
3
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
3.76
ALogP
5
HBA
6
HBD
145.0
PSA (Ų)
0.08
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.71
IC50 1 meas. best 7.89
Ki 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.71 | 7.095 | 19.3 | 2 |
| C-X-C chemokine receptor type 4 CHEMBL2107 | Ki | 5.1 | 5.1 | 8000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 7.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 | IC50 | = | 13.0 | nM | 7.89 | Displacement of [125I]SDF-1alpha from CXCR4 in human MT4 cells after 2 hrs by sc... | 29500940 |
| Human immunodeficiency virus 1 | EC50 | = | 19.3 | nM | 7.71 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... | 29500940 |
| Human immunodeficiency virus 1 | EC50 | = | 330.0 | nM | 6.48 | Antiviral activity against X4-tropic HIV1 NL4.3 infected in human MT4 cells asse... | 22579418 |
| C-X-C chemokine receptor type 4 | Ki | = | 8000.0 | nM | 5.1 | Binding affinity to CXCR4 (unknown origin) assessed as inhibition constant | 28165741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22579418 | 10.1016/j.bmcl.2012.04.032 | C-X-C chemokine receptor type 4 | 1 |
| 22579418 | 10.1016/j.bmcl.2012.04.032 | Human immunodeficiency virus 1 | 1 |
| 22579418 | 10.1016/j.bmcl.2012.04.032 | MT4 | 1 |
| 29500940 | 10.1016/j.ejmech.2018.02.043 | C-X-C chemokine receptor type 4 | 1 |
| 29500940 | 10.1016/j.ejmech.2018.02.043 | Human immunodeficiency virus 1 | 1 |
| 29500940 | 10.1016/j.ejmech.2018.02.043 | MT4 | 1 |
| 29500940 | 10.1016/j.ejmech.2018.02.043 | Rattus norvegicus | 1 |
| 29500940 | 10.1016/j.ejmech.2018.02.043 | ADMET | 1 |
| 28165741 | 10.1021/acs.jmedchem.6b01309 | C-X-C chemokine receptor type 4 | 1 |
Data from ChEMBL 36 via Core Engine