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Compound Detail

CHEMBL4290152

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COc1ccc(F)c(-c2nc(N[C@H](C)C3CC3)nc(N[C@H](C)C3CC3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290152
Phase Preclinical
Structure Type MOL
InChI Key WWRAJFZRAVDBHX-VXGBXAGGSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

371.5
MW (Da)
4.11
ALogP
6
HBA
2
HBD
72.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26FN5O
MW 371.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.72

Activity Summary

IC50 7 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP], mitochondrial
CHEMBL3991501
 IC50 7.3 7.1457 50.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 50.0 nM 7.3 Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cell... -
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 75.0 nM 7.12 In Vitro Assays for IDH2m R140Q Inhibitors: Compounds are assayed for IDH2 R140Q... -
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 75.0 nM 7.12 In Vitro Assays for IDH2m R140Q Inhibitors: Compounds are assayed for IDH2 R140Q... -
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 75.0 nM 7.12 In Vitro Assays for IDH2m R140Q Inhibitors: Compounds are assayed for IDH2 R140Q... -
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 75.0 nM 7.12 In Vitro Assays for IDH2m R140Q Inhibitors: Compounds are assayed for IDH2 R140Q... -
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 75.0 nM 7.12 In Vitro Assays for IDH2m R140Q Inhibitors: Compounds are assayed for IDH2 R140Q... -
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 75.0 nM 7.12 In Vitro Assays for IDH2m R140Q Inhibitors: Compounds are assayed for IDH2 R140Q... -

Data from ChEMBL 36 via Core Engine