Compound Detail
CHEMBL5397019
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C=CC(=O)NC1CCN(c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5397019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRTYWBPPISVEMI-PGRDOPGGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
3.90
ALogP
7
HBA
2
HBD
99.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 5.19 | 5.19 | 6506.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 6506.0 | nM | 5.19 | Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli B... | 37209613 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37209613 | 10.1016/j.ejmech.2023.115411 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
Data from ChEMBL 36 via Core Engine