Compound Detail
CHEMBL1077819
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CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL1077819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMRGQUDUVGRCBS-HXUWFJFHSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
605.6
MW (Da)
6.06
ALogP
7
HBA
0
HBD
90.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Ki 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 CHEMBL4441 | IC50 | 8.3 | 7.6 | 5.0 | 4 |
| C-X-C chemokine receptor type 3 CHEMBL4441 | Ki | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 3 | IC50 | = | 5.0 | nM | 8.3 | Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RP... | 19632842 |
| C-X-C chemokine receptor type 3 | Ki | = | 10.0 | nM | 8.0 | Displacement of [125I]CXCL10 from CXCR3 expressed in HEK293 cells | 23150943 |
| C-X-C chemokine receptor type 3 | IC50 | = | 20.0 | nM | 7.7 | Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhi... | 19632842 |
| C-X-C chemokine receptor type 3 | IC50 | = | 63.1 | nM | 7.2 | Inhibition of human recombinant CXCR3 | 28165741 |
| C-X-C chemokine receptor type 3 | IC50 | = | 63.1 | nM | 7.2 | Inhibition of human wild type CXCR3 | 28165741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23150943 | 10.1021/jm301240t | C-X-C chemokine receptor type 3 | 3 |
| 19632842 | 10.1016/j.bmcl.2009.07.032 | C-X-C chemokine receptor type 3 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 28165741 | 10.1021/acs.jmedchem.6b01309 | C-X-C chemokine receptor type 3 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
| - | 10.6019/CHEMBL5665443 | DNA-3-methyladenine glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Adenine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 1 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease 8-like 2 | 1 |
| - | 10.6019/CHEMBL5665443 | Endonuclease III-like protein 1 | 1 |
| - | 10.6019/CHEMBL5665443 | N-glycosylase/DNA lyase | 1 |
| - | 10.6019/CHEMBL5665443 | Single-strand selective monofunctional uracil DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | G/T mismatch-specific thymine DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
Data from ChEMBL 36 via Core Engine