Compound Detail
CHEMBL5088269
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Basic Information
| ChEMBL ID | CHEMBL5088269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOMDQIYPTGGKMN-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
15
PK Parameters
9
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
3.28
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.47
Ki 1 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 2 CHEMBL2434 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| C-X-C chemokine receptor type 2 CHEMBL2434 | Ki | 6.36 | 6.36 | 440.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1513.19 | ng.hr.mL-1 | Mus musculus |
| AUC | 3508.37 | ng.hr.mL-1 | Mus musculus |
| AUC | 1548.19 | ng.hr.mL-1 | Mus musculus |
| AUC | 3568.18 | ng.hr.mL-1 | Mus musculus |
| CL | 32.83 | mL.min-1.kg-1 | Mus musculus |
| CL | 142.67 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 14128.82 | nM | Mus musculus |
| Cmax | 1157.07 | nM | Mus musculus |
| F | 23.2 | % | Mus musculus |
| T1/2 | 3.39 | hr | Mus musculus |
| T1/2 | 3.83 | hr | Mus musculus |
| Tmax | 0.05 | hr | Mus musculus |
| Tmax | 3.42 | hr | Mus musculus |
| Vd | 9.82 | L.kg-1 | Mus musculus |
| Vd | 47.39 | 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 2 | IC50 | = | 34.0 | nM | 7.47 | Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibit... | 34676759 |
| C-X-C chemokine receptor type 2 | Ki | = | 440.0 | nM | 6.36 | Displacement of [I-125]-interleukin-8 against human recombinant CXCR2 expressed ... | 34676759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34676759 | 10.1021/acs.jmedchem.1c01219 | Panc02 | 16 |
| 34676759 | 10.1021/acs.jmedchem.1c01219 | ADMET | 15 |
| 34676759 | 10.1021/acs.jmedchem.1c01219 | C-X-C chemokine receptor type 2 | 2 |
| 34676759 | 10.1021/acs.jmedchem.1c01219 | Unchecked | 2 |
| 34676759 | 10.1021/acs.jmedchem.1c01219 | PANC-1 | 1 |
| 34676759 | 10.1021/acs.jmedchem.1c01219 | SW1990 | 1 |
| 34676759 | 10.1021/acs.jmedchem.1c01219 | BXPC-3 | 1 |
| 34676759 | 10.1021/acs.jmedchem.1c01219 | MIA PaCa-2 | 1 |
| 34676759 | 10.1021/acs.jmedchem.1c01219 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine