Compound Detail
CHEMBL4439421
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Cc1cc([C@@H](C)Nc2nc(N3C(=O)OC[C@@H]3C(C)C)c3cc[nH]c3n2)ncc1-c1ccnc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4439421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCCNQXYOCGUIQW-FOIQADDNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
525.5
MW (Da)
5.90
ALogP
7
HBA
2
HBD
108.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 2.0 | nM | 8.7 | Inhibition of IDH1 R132H mutant (unknown origin) using alpha-KG as substrate aft... | 29847930 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 6.0 | nM | 8.22 | Inhibition of IDH2 R172K mutant (unknown origin) using alpha-KG as substrate aft... | 29847930 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29847930 | 10.1021/acs.jmedchem.8b00159 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
| 29847930 | 10.1021/acs.jmedchem.8b00159 | Isocitrate dehydrogenase [NADP], mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine