Compound Detail
CHEMBL3989931
ENASIDENIB MESYLATE 💊 Approved Drug
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💊 Approved Drug
CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1.CS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL3989931 |
| Name | ENASIDENIB MESYLATE |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | ORZHZQZYWXEDDL-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
| Parent Compound | CHEMBL3989908 |
| Active Moiety | CHEMBL3989908 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
6
Known Names
2
Indications
2
Mechanisms
Molecular Properties
473.4
MW (Da)
4.29
ALogP
8
HBA
3
HBD
108.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2017 |
| Availability | Prescription |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial inhibitor | INHIBITOR | Isocitrate dehydrogenase [NADP], mitochondrial | ✓ | ✓ |
| Isocitrate dehydrogenase [NADP], mitochondrial inhibitor | INHIBITOR | Isocitrate dehydrogenase [NADP], mitochondrial | ✓ | ✓ |
Indications
Leukemia, Myeloid, Acute Leukemia, Myeloid
Drug Warnings
Black Box Warning
carcinogenicity
Activity Summary
IC50 2 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501 | IC50 | 6.91 | 6.705 | 123.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 123.6 | nM | 6.91 | Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH ... | 32679449 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 318.6 | nM | 6.5 | Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH ... | 32679449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32679449 | 10.1016/j.ejmech.2020.112491 | Isocitrate dehydrogenase [NADP], mitochondrial | 2 |
Data from ChEMBL 36 via Core Engine