Compound Detail
CHEMBL6047413
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C=CC(=O)N1CC2(CC2)N(c2onc(-c3c(Cl)cccc3OC)c2C(=O)n2ccc3c(/C=C/C(=O)O)cccc32)C[C@H]1CC
Basic Information
| ChEMBL ID | CHEMBL6047413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTTSULIETFPACO-JNCYCUAHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
615.1
MW (Da)
5.89
ALogP
8
HBA
1
HBD
118.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.46 | 7.235 | 35.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 35.0 | nM | 7.46 | Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes: The IDH1R132H prote... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 98.0 | nM | 7.01 | Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes: The IDH1R132H prote... | - |
Data from ChEMBL 36 via Core Engine