Compound Detail
CHEMBL4287227
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FC1(F)CC[C@@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3ccnc(C(F)(F)F)n3)n2)C1
Basic Information
| ChEMBL ID | CHEMBL4287227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZYHZXGJDLEMHT-SNVBAGLBSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
506.4
MW (Da)
5.10
ALogP
8
HBA
2
HBD
101.4
PSA (Ų)
0.46
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.3 | 6.705 | 50.0 | 4 |
| Unchecked CHEMBL612545 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 50.0 | nM | 7.3 | Inhibition of DH1 R132H mutant in human TS603 cells assessed as reduction in 2-H... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 100.0 | nM | 7.0 | Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H ... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 550.0 | nM | 6.26 | In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 550.0 | nM | 6.26 | In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... | - |
| Unchecked | IC50 | = | 550.0 | nM | 6.26 | In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... | - |
Data from ChEMBL 36 via Core Engine