Compound Detail
CHEMBL5631626
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C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OCC4(C)C)n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5631626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUDYXUKVOLBVPN-KRWDZBQOSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
3.35
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-87 MG CHEMBL614247 | IC50 | 7.73 | 7.73 | 18.6 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 7.16 | 7.16 | 69.6 | 1 |
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 6.6 | 6.45 | 250.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-87 MG | IC50 | = | 18.6 | nM | 7.73 | Antiproliferative activity against human U-87 MG cells harboring IDH1 R132H muta... | 37235998 |
| HT-1080 | IC50 | = | 69.6 | nM | 7.16 | Antiproliferative activity against human HT-1080 cells harboring IDH1 R132H muta... | 37235998 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 250.0 | nM | 6.6 | Inhibition of IDH1 R132C mutant (unknown origin) expressed in Escherichia coli B... | 37235998 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 250.0 | nM | 6.6 | Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... | - |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 495.0 | nM | 6.3 | Inhibition of human recombinant IDH1 R132H mutant expressed in Escherichia coli | 37235998 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 495.0 | nM | 6.3 | Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37235998 | 10.1016/j.ejmech.2023.115464 | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
| 37235998 | 10.1016/j.ejmech.2023.115464 | HT-1080 | 1 |
| 37235998 | 10.1016/j.ejmech.2023.115464 | U-87 MG | 1 |
Data from ChEMBL 36 via Core Engine