Compound Detail
CHEMBL4787510
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CC1(C)CNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc(cc(C(F)(F)F)c2)CCCCO1
Basic Information
| ChEMBL ID | CHEMBL4787510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFAJWEDAJNVOPX-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
6.26
ALogP
7
HBA
2
HBD
84.8
PSA (Ų)
0.36
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501 | IC50 | 8.02 | 7.72 | 9.6 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 9.6 | nM | 8.02 | Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH ... | 32679449 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 38.5 | nM | 7.42 | Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH ... | 32679449 |
| WI-38 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity aganist human WI-38 cells | 32679449 |
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity aganist human PBMC cells | 32679449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32679449 | 10.1016/j.ejmech.2020.112491 | Isocitrate dehydrogenase [NADP], mitochondrial | 5 |
| 32679449 | 10.1016/j.ejmech.2020.112491 | WI-38 | 1 |
| 32679449 | 10.1016/j.ejmech.2020.112491 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine