Compound Detail
CHEMBL1484738
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Basic Information
| ChEMBL ID | CHEMBL1484738 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUKPIWYXWLJPJF-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
395.3
MW (Da)
4.05
ALogP
1
HBA
3
HBD
47.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.22
Ki 3 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | Ki | 6.8 | 5.8667 | 158.5 | 3 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 5.22 | 5.0 | 5960.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 | Ki | = | 158.49 | nM | 6.8 | Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells | 26535614 |
| C-X-C chemokine receptor type 3 | Ki | = | 3981.07 | nM | 5.4 | Displacement of [125I]-CXCL11 from human CXCR3 expressed in HEK293 cells | 21570852 |
| C-X-C chemokine receptor type 3 | Ki | = | 3981.07 | nM | 5.4 | Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells | 21570852 |
| SARS-CoV-2 | IC50 | = | 5960.0 | nM | 5.22 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
| SARS-CoV-2 | IC50 | = | 12760.0 | nM | 4.89 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
| SARS-CoV-2 | IC50 | = | 12760.0 | nM | 4.89 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 21570852 | 10.1016/j.bmc.2011.04.035 | C-X-C chemokine receptor type 3 | 3 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4495565 | Vero C1008 | 2 |
| - | 10.6019/CHEMBL4495565 | ADMET | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | Caco-2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | ADMET | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 26535614 | 10.1021/acs.jmedchem.5b01337 | C-X-C chemokine receptor type 3 | 1 |
Data from ChEMBL 36 via Core Engine