Compound Detail
CHEMBL4580009
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COc1c(O)c(C)c2c(c1O)[C@@H]1O[C@H]2[C@H]2C(=O)[C@@]34C(=O)N[C@@H](CC(C)C)[C@@H]3[C@H](C)C(C)=C[C@@H]4/C=C(\C)CC[C@@H](O)C(=O)[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4580009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDSYSQGGMSQWHA-NAVKJBOMSA-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 4.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 4.36 | 4.36 | 43580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 43580.0 | nM | 4.36 | 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