Compound Detail
CHEMBL4454572
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 | CHEMBL4454572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJRNSMBACDBVMT-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
326.7
MW (Da)
2.35
ALogP
4
HBA
3
HBD
101.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.19 | 7.19 | 64.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 64.7 | nM | 7.19 | Inhibition of recombinant human Myc-DDK-tagged IDH1 R132H mutant using alpha-ket... | 31971798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31971798 | 10.1021/acs.jmedchem.9b01423 | ADMET | 2 |
| 31971798 | 10.1021/acs.jmedchem.9b01423 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
| 31971798 | 10.1021/acs.jmedchem.9b01423 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine