Compound Detail
CHEMBL3343434
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Basic Information
| ChEMBL ID | CHEMBL3343434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZVPFUHVAAJNNN-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
170.1
MW (Da)
-0.80
ALogP
5
HBA
3
HBD
91.6
PSA (Ų)
0.29
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | Ki | 5.35 | 5.265 | 4500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | Ki | = | 4500.0 | nM | 5.35 | Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPl... | 25271760 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | Ki | = | 6600.0 | nM | 5.18 | Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPl... | 25271760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25271760 | 10.1021/jm500660f | Isocitrate dehydrogenase [NADP] cytoplasmic | 4 |
| 25271760 | 10.1021/jm500660f | ADMET | 1 |
Data from ChEMBL 36 via Core Engine