Compound Detail
CHEMBL6053754
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C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4CC)n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL6053754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSUQTPJTNPAOJX-RXVVDRJESA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
3.22
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.62 | 6.8767 | 24.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 24.2 | nM | 7.62 | Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 30.6 | nM | 7.51 | Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 3150.0 | nM | 5.5 | Biochemical Assay: Wild-Type IDH1: Enzymes catalyze the conversion of isocitrate... | - |
Data from ChEMBL 36 via Core Engine