Compound Detail
CHEMBL6021329
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C[C@@H](Nc1nc(NC2CCC(F)(F)CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
Basic Information
| ChEMBL ID | CHEMBL6021329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHWMBKQPXXLOFJ-LLVKDONJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
442.4
MW (Da)
5.15
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.60
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.12 | 7.12 | 75.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 75.0 | nM | 7.12 | In Vitro Assays for IDH1m (R132H or R132C): The following describes the experime... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 75.0 | nM | 7.12 | In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... | - |
Data from ChEMBL 36 via Core Engine