Compound Detail
CHEMBL2059157
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Basic Information
| ChEMBL ID | CHEMBL2059157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIYQAQIDVXSPMY-DBIOUOCHSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
253.2
MW (Da)
-1.06
ALogP
5
HBA
4
HBD
113.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.11
Ki 1 meas. best 6.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | Ki | 6.93 | 6.93 | 118.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.11 | 6.085 | 780.0 | 2 |
| K562 CHEMBL385 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | Ki | = | 118.0 | nM | 6.93 | Compound was evaluated for binding affinity by enzymatically to inhibit IMPDH | 8691436 |
| Homo sapiens | IC50 | = | 780.0 | nM | 6.11 | Compound was evaluated for inhibition of inosine monophosphate dehydrogenase typ... | 8691436 |
| Homo sapiens | IC50 | = | 880.0 | nM | 6.06 | Compound was evaluated for inhibition of inosine monophosphate dehydrogenase typ... | 8691436 |
| K562 | IC50 | = | 1500.0 | nM | 5.82 | Concentration of the Antiproliferative compound required for the 50% inhibition ... | 11806722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691436 | 10.1021/jm9601415 | Homo sapiens | 3 |
| 11806722 | 10.1021/jm0104116 | K562 | 1 |
| 11806722 | 10.1021/jm0104116 | Inosine-5'-monophosphate dehydrogenase 1 | 1 |
| 11806722 | 10.1021/jm0104116 | Inosine-5'-monophosphate dehydrogenase 2 | 1 |
| 22795628 | 10.1016/j.bmcl.2012.06.069 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine