Compound Detail
CHEMBL5840478
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C=CC(=O)N1CCC(c2onc(-c3cc(F)c(Cl)cc3Cl)c2C(=O)n2cc3c4c(cccc42)/C(=C/C(=O)O)CC3)CC1
Basic Information
| ChEMBL ID | CHEMBL5840478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNNPJOOJDDDDNY-SFQUDFHCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
608.5
MW (Da)
6.74
ALogP
6
HBA
1
HBD
105.6
PSA (Ų)
0.20
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.42 | 7.23 | 38.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 38.0 | nM | 7.42 | Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes: The IDH1R132H prote... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 91.0 | nM | 7.04 | Inhibitory Activity Against IDH1R132H and IDH1R132C Enzymes: The IDH1R132H prote... | - |
Data from ChEMBL 36 via Core Engine