Compound Detail
CHEMBL157495
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Basic Information
| ChEMBL ID | CHEMBL157495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBCRXYXVIXBVGH-PNHWDRBUSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
282.3
MW (Da)
-2.07
ALogP
9
HBA
4
HBD
133.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Ki 2 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Adenosine deaminase CHEMBL2966 | Ki | 6.16 | 5.595 | 700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 10.0 | nM | 8.0 | Cytostatic activity in human HL60 cells assessed as inhibition of cell growth af... | 18078757 |
| CCRF-CEM | IC50 | = | 150.0 | nM | 6.82 | Cytostatic activity in human CCRF-CEM cells assessed as inhibition of cell growt... | 18078757 |
| Adenosine deaminase | Ki | = | 700.0 | nM | 6.16 | Ability to inhibit calf intestinal adenosine deaminase (ADA); No data | 7086847 |
| Adenosine deaminase | Ki | = | 9400.0 | nM | 5.03 | Inhibition of calf duodenum adenosine deaminase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7086847 | 10.1021/jm00347a023 | Adenosine deaminase | 2 |
| 7086847 | 10.1021/jm00347a023 | Unchecked | 1 |
| 18078757 | 10.1016/j.bmc.2007.11.067 | HL-60 | 1 |
| 18078757 | 10.1016/j.bmc.2007.11.067 | CCRF-CEM | 1 |
| 18078757 | 10.1016/j.bmc.2007.11.067 | HeLa | 1 |
| - | 10.1039/C1MD00134E | Adenosine deaminase | 1 |
Data from ChEMBL 36 via Core Engine