Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5994298

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)(C#N)Nc1nc(Nc2ccnc(C(C)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5994298
Phase Preclinical
Structure Type MOL
InChI Key BDJHMJRZDMMMSY-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
4.92
ALogP
8
HBA
2
HBD
112.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17F5N8
MW 464.40
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.25

Activity Summary

IC50 9 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.12 6.7514 75.0 7
Unchecked
CHEMBL612545
 IC50 7.12 7.12 75.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Unchecked IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Unchecked IC50 = 75.0 nM 7.12 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] cytoplasmic IC50 = 550.0 nM 6.26 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 550.0 nM 6.26 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -

Data from ChEMBL 36 via Core Engine