Compound Detail
CHEMBL3677053
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CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CN3CCC(F)(F)CC3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL3677053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCZCXJFDMAWAIM-FXAWDEMLSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
4.86
ALogP
6
HBA
1
HBD
70.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.78 | 7.1133 | 16.6 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 16.6 | nM | 7.78 | Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 25.0 | nM | 7.6 | Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escher... | 36952395 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of recombinant wildtype IDH1 (unknown origin) expressed in Escherichi... | 36952395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36952395 | 10.1021/acs.jmedchem.3c00203 | Isocitrate dehydrogenase [NADP] cytoplasmic | 6 |
| 36952395 | 10.1021/acs.jmedchem.3c00203 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine