Compound Detail
CHEMBL60334
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Basic Information
| ChEMBL ID | CHEMBL60334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIRMZOKDACPPER-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
280.4
MW (Da)
4.06
ALogP
3
HBA
1
HBD
42.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.89
Ki 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.89 | 5.89 | 1290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 39.0 | nM | 7.41 | Displacement of [3H]DPCPX from Adenosine A1 receptor of rat cortical membrane | 11454470 |
| MDA-MB-231 | IC50 | = | 1290.0 | nM | 5.89 | Inhibition of cell migration in human MDA-MB-231 cells assessed as total number ... | 23526571 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23526571 | 10.1021/ml300322n | MDA-MB-231 | 4 |
| 24075144 | 10.1016/j.bmc.2013.08.048 | Mycobacterium tuberculosis | 2 |
| 11454470 | 10.1016/s0960-894x(01)00356-0 | Adenosine receptor A1 | 1 |
| 11454470 | 10.1016/s0960-894x(01)00356-0 | Adenosine receptor A2a | 1 |
| 11454470 | 10.1016/s0960-894x(01)00356-0 | Adenosine receptor A3 | 1 |
| 23526571 | 10.1021/ml300322n | HeLa | 1 |
| 23731945 | 10.1016/j.bmcl.2013.05.006 | Staphylococcus aureus | 1 |
| 23731945 | 10.1016/j.bmcl.2013.05.006 | Bacillus spizizenii | 1 |
| 23731945 | 10.1016/j.bmcl.2013.05.006 | Pseudomonas aeruginosa | 1 |
| 23731945 | 10.1016/j.bmcl.2013.05.006 | Escherichia coli | 1 |
| 24561667 | 10.1016/j.ejmech.2013.11.020 | Unchecked | 1 |
| 24561667 | 10.1016/j.ejmech.2013.11.020 | Staphylococcus aureus | 1 |
| 24561667 | 10.1016/j.ejmech.2013.11.020 | Bacillus spizizenii | 1 |
| 24561667 | 10.1016/j.ejmech.2013.11.020 | Pseudomonas aeruginosa | 1 |
| 24561667 | 10.1016/j.ejmech.2013.11.020 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine