Compound Detail
CHEMBL5904994
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C=CC(=O)N1CCN(C(CC2CC2)c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5904994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLAKSNUSSIXLJC-PABYHDCFSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
534.7
MW (Da)
3.53
ALogP
8
HBA
2
HBD
111.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.9 | 7.4933 | 12.5 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 12.5 | nM | 7.9 | Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 18.2 | nM | 7.74 | Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 145.0 | nM | 6.84 | Biochemical Assay: Wild-Type IDH1: Enzymes catalyze the conversion of isocitrate... | - |
Data from ChEMBL 36 via Core Engine