Compound Detail
CHEMBL4590233
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COc1c(O)c(C)c2c(c1O)[C@H]1O[C@@H]2[C@H]2C(=O)[C@H](O)CC/C(C)=C/[C@H]3C=C(C)[C@@H](C)[C@H]4[C@H](CC(C)C)NC(=O)[C@]43C(=O)[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4590233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMFDSIGNMYZFJO-YKRFGYQSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
593.7
MW (Da)
4.37
ALogP
8
HBA
4
HBD
142.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 4.93 | 4.93 | 11660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 11660.0 | nM | 4.93 | Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH ... | 31674782 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31674782 | 10.1021/acs.jnatprod.9b00512 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
Data from ChEMBL 36 via Core Engine