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Compound Detail

CHEMBL5898955

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[C-]#[N+]CC(C)Nc1nc(NC(C)CC#N)nc(-c2cccc(Cl)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5898955
Phase Preclinical
Structure Type MOL
InChI Key DPKMJIDGQOHGGQ-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

356.8
MW (Da)
3.02
ALogP
7
HBA
2
HBD
103.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17ClN8
MW 356.82
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.75

Activity Summary

IC50 8 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 6.26 6.26 550.0 6
Isocitrate dehydrogenase [NADP], mitochondrial
CHEMBL3991501
 IC50 6.26 6.26 550.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 550.0 nM 6.26 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 550.0 nM 6.26 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 550.0 nM 6.26 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 550.0 nM 6.26 In Vitro Assays for IDH2m R140Q Inhibitors: Compounds are assayed for IDH2 R140Q... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 550.0 nM 6.26 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 550.0 nM 6.26 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 550.0 nM 6.26 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 550.0 nM 6.26 In Vitro Assays for IDH2m R140Q Inhibitors: Compounds are assayed for IDH2 R140Q... -

Data from ChEMBL 36 via Core Engine