Compound Detail
CHEMBL4289777
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CC(Nc1nc(Nc2ccnc(-c3ccccc3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4289777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWTISIXHXPIMSM-UHFFFAOYSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
505.4
MW (Da)
6.12
ALogP
7
HBA
2
HBD
88.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
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 | 7.132 | 50.0 | 5 |
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 homodimer (unknown origin) expressed in Sf9 cells... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 75.0 | nM | 7.12 | In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 75.0 | nM | 7.12 | In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 75.0 | nM | 7.12 | In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 100.0 | nM | 7.0 | Inhibition of IDH1 R132H/R132C mutant in human HT1080 cells assessed as reductio... | - |
Data from ChEMBL 36 via Core Engine