Compound Detail
CHEMBL3677127
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Basic Information
| ChEMBL ID | CHEMBL3677127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFGMWTCUTVIBNE-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
3.33
ALogP
8
HBA
1
HBD
102.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 5.39 | 5.1433 | 4052.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 4052.0 | nM | 5.39 | LC-MS Biochemical Assay: Mutant IDH1 R132H catalytic activity was monitored usin... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 8800.0 | nM | 5.06 | Inhibition of IDH1 R132H mutant (unknown origin) using alphaKG as substrate in p... | 30034612 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 10400.0 | nM | 4.98 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30034612 | 10.1021/acsmedchemlett.8b00182 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
| 30034612 | 10.1021/acsmedchemlett.8b00182 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine