Compound Detail
CHEMBL2386129
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2386129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGKKGFUQIAVMLN-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
243.3
MW (Da)
2.80
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | Ki | 5.62 | 5.1225 | 2400.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | Ki | = | 2400.0 | nM | 5.62 | Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPl... | 25271760 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | Ki | = | 9500.0 | nM | 5.02 | Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escher... | 23795241 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | Ki | = | 9500.0 | nM | 5.02 | Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPl... | 25271760 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | Ki | = | 14700.0 | nM | 4.83 | Inhibition of recombinant IDH1 R132C mutant (unknown origin) expressed in Escher... | 23795241 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25271760 | 10.1021/jm500660f | Isocitrate dehydrogenase [NADP] cytoplasmic | 4 |
| 23795241 | 10.1021/ml400036z | Isocitrate dehydrogenase [NADP] cytoplasmic | 3 |
| 23795241 | 10.1021/ml400036z | WI-38 | 1 |
| 25271760 | 10.1021/jm500660f | ADMET | 1 |
Data from ChEMBL 36 via Core Engine