Compound Detail
CHEMBL98682
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Basic Information
| ChEMBL ID | CHEMBL98682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJAQYOZROIFQHO-UHFFFAOYSA-N |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
194.2
MW (Da)
3.09
ALogP
2
HBA
0
HBD
25.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.75
IC50 4 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | IC50 | 6.7 | 6.69 | 199.5 | 2 |
| C-C chemokine receptor type 1 CHEMBL2413 | EC50 | 5.75 | 5.725 | 1800.0 | 2 |
| C-C chemokine receptor type 8 CHEMBL4596 | EC50 | 5.7 | 5.7 | 1995.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | IC50 | = | 199.53 | nM | 6.7 | Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay | 22957890 |
| No relevant target | IC50 | = | 210.0 | nM | 6.68 | Binding affinity to Zn(II) after 2 hrs using FluoZin-3 by fuorescence assay | 22957890 |
| C-C chemokine receptor type 1 | EC50 | = | 1800.0 | nM | 5.75 | Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... | 22957890 |
| C-C chemokine receptor type 8 | EC50 | = | 1995.26 | nM | 5.7 | Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP... | 22957890 |
| C-C chemokine receptor type 1 | EC50 | = | 1995.26 | nM | 5.7 | Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chime... | 22957890 |
| C-C chemokine receptor type 8 | EC50 | = | 2000.0 | nM | 5.7 | Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP... | 22957890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22957890 | 10.1021/jm301121j | C-C chemokine receptor type 1 | 7 |
| 22957890 | 10.1021/jm301121j | C-C chemokine receptor type 8 | 4 |
| 22957890 | 10.1021/jm301121j | C-C chemokine receptor type 5 | 4 |
| 15139771 | 10.1021/jm031132g | Plasmodium falciparum | 2 |
| 22957890 | 10.1021/jm301121j | No relevant target | 2 |
| 15139771 | 10.1021/jm031132g | Ferriprotoporphyrin IX | 1 |
| 15139771 | 10.1021/jm031132g | Histidine-rich protein PFHRP-II | 1 |
Data from ChEMBL 36 via Core Engine