Compound Detail
CHEMBL4858136
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4858136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVWVXBQDFIMNCL-URXFXBBRSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
13
Publications
0
Known Names
Molecular Properties
420.6
MW (Da)
2.68
ALogP
6
HBA
2
HBD
46.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 CHEMBL2107 | IC50 | 7.32 | 7.32 | 47.4 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4001.0 | ng.hr.mL-1 | Mus musculus |
| CL | 30.5 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1880.6 | nM | Mus musculus |
| Cmax | 706.12 | nM | Mus musculus |
| F | 24.0 | % | Mus musculus |
| T1/2 | 3.5 | hr | Mus musculus |
| Vd | 9.35 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 4 | IC50 | = | 47.4 | nM | 7.32 | Antagonist activity at CXCR4 receptor in human CCRF-CEM cells assessed as inhibi... | 34676043 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of human ERG by automated patch clamp method | 34676043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34676043 | 10.1021/acsmedchemlett.1c00449 | ADMET | 11 |
| 34676043 | 10.1021/acsmedchemlett.1c00449 | C-X-C chemokine receptor type 4 | 1 |
| 34676043 | 10.1021/acsmedchemlett.1c00449 | Unchecked | 1 |
| 34676043 | 10.1021/acsmedchemlett.1c00449 | Cytochrome P450 2D6 | 1 |
| 34676043 | 10.1021/acsmedchemlett.1c00449 | Cytochrome P450 3A4 | 1 |
| 34676043 | 10.1021/acsmedchemlett.1c00449 | C-X-C chemokine receptor type 1 | 1 |
| 34676043 | 10.1021/acsmedchemlett.1c00449 | C-X-C chemokine receptor type 2 | 1 |
| 34676043 | 10.1021/acsmedchemlett.1c00449 | C-X-C chemokine receptor type 3 | 1 |
| 34676043 | 10.1021/acsmedchemlett.1c00449 | C-C chemokine receptor type 4 | 1 |
| 34676043 | 10.1021/acsmedchemlett.1c00449 | C-C chemokine receptor type 5 | 1 |
| 34676043 | 10.1021/acsmedchemlett.1c00449 | C-C chemokine receptor type 6 | 1 |
| 34676043 | 10.1021/acsmedchemlett.1c00449 | C-C chemokine receptor type 7 | 1 |
| 34676043 | 10.1021/acsmedchemlett.1c00449 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine