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Compound Detail

CHEMBL3989908

ENASIDENIB
💊 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
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3989908
Name ENASIDENIB
Phase Approved
Structure Type MOL
InChI Key DYLUUSLLRIQKOE-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Ag 221 AG-221 CC-90007 Free Base Enasidenib
4
Targets
26
Activities
2
Assay Types
10
PK Parameters
20
Publications
4
Known Names
8
Indications

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

Routes of Administration

Oral

Flags

Black Box Warning First in Class
USAN Stem -sidenib
USAN Year 2016

Extended Properties

Molecular Formula C19H17F6N7O
MW 473.38
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.02

Indications

Leukemia Leukemia, Myeloid Leukemia, Myeloid, Acute Myelodysplastic Syndromes Hematologic Neoplasms Liver Diseases Multiple Myeloma Neoplasms

ATC Classification

L01XM01
enasidenib
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS

Activity Summary

IC50 22 meas. best 8.4
Kd 4 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.4 6.9433 4.0 3
Isocitrate dehydrogenase [NADP], mitochondrial
CHEMBL3991501
 IC50 8.05 6.6719 9.0 16
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 6.17 5.735 677.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.04 5.04 9020.0 1
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 Kd 4.93 4.89 11700.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 13987.0 ng.hr.mL-1 Mus musculus
AUC 87552.0 ng.hr.mL-1 Mus musculus
CL 5.99 mL.min-1.kg-1 Mus musculus
Cmax 6009.97 nM Mus musculus
Cmax 13505.01 nM Mus musculus
F 125.2 % Mus musculus
MRT 4.9 hr Mus musculus
MRT 7.45 hr Mus musculus
T1/2 2.71 hr Mus musculus
T1/2 6.98 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4.0 nM 8.4 Inhibition of IDH2 R132Q mutant (unknown origin) 29847930
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 9.0 nM 8.05 Inhibition of full-length C-terminal His6 tagged IDH2 R140Q mutant (1 to 452 res... 32071674
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 9.0 nM 8.05 Inhibition of N-terminal IDH1 R140Q mutant (unknown origin) (40 to 452 residues)... 37235998
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 11.0 nM 7.96 Inhibition of IDH2 R140Q mutant (unknown origin) expressed in human TF-1 cells a... 37706660
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 35.9 nM 7.45 Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH ... 32679449
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 100.0 nM 7.0 Inhibition of IDH2 R140Q mutant (unknown origin) in the presence of NADPH by flu... 37706660
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 179.0 nM 6.75 Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as su... 37706660
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 262.0 nM 6.58 Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH ... 29847930
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 269.1 nM 6.57 Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH ... 32679449
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 310.0 nM 6.51 Inhibition of IDH2 R140Q mutant (unknown origin) 32143887
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 340.0 nM 6.47 Inhibition of wild type IDH2 (unknown origin) 29847930
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 362.0 nM 6.44 Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-KG as substrate aft... 29847930
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 438.0 nM 6.36 Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as su... 37706660
Unchecked IC50 = 550.0 nM 6.26 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 550.0 nM 6.26 In Vitro Assays for IDH2m R140Q Inhibitors: Compounds are assayed for IDH2 R140Q... -
Unchecked IC50 = 677.0 nM 6.17 Inhibition of full length C-terminal His8 tagged IDH1 R132H mutant (1 to 414 res... 32071674
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 677.0 nM 6.17 Inhibition of N-terminal 6xHis-tagged IDH1 R132H mutant (unknown origin) express... 37235998
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 1080.0 nM 5.97 Inhibition of IDH2 R172K mutant (unknown origin) 32143887
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 1800.0 nM 5.75 Inhibition of wildtype IDH2 (unknown origin) in the presence of NADPH by fluores... 37706660
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 4950.0 nM 5.3 Inhibition of full length C-terminal His8 tagged IDH1 R132H mutant (1 to 414 res... 32071674

Literature References

PubMed DOI Target Context # Activities
36952395 10.1021/acs.jmedchem.3c00203 Isocitrate dehydrogenase [NADP] cytoplasmic 18
37706660 10.1021/acs.jmedchem.3c00835 ADMET 15
37706660 10.1021/acs.jmedchem.3c00835 Isocitrate dehydrogenase [NADP], mitochondrial 7
32679449 10.1016/j.ejmech.2020.112491 Isocitrate dehydrogenase [NADP], mitochondrial 5
37706660 10.1021/acs.jmedchem.3c00835 TF-1 4
29847930 10.1021/acs.jmedchem.8b00159 Isocitrate dehydrogenase [NADP], mitochondrial 3
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 3
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 3
37706660 10.1021/acs.jmedchem.3c00835 Unchecked 3
32143887 10.1016/j.bmcl.2020.127070 Isocitrate dehydrogenase [NADP] cytoplasmic 3
32143887 10.1016/j.bmcl.2020.127070 Isocitrate dehydrogenase [NADP], mitochondrial 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
37706660 10.1021/acs.jmedchem.3c00835 Voltage-gated inwardly rectifying potassium channel KCNH2 2
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
32071674 10.1021/acsmedchemlett.9b00509 Isocitrate dehydrogenase [NADP] cytoplasmic 2
32071674 10.1021/acsmedchemlett.9b00509 Unchecked 2

Data from ChEMBL 36 via Core Engine