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

CHEMBL5428697

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
OCC(CO)Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5428697
Phase Preclinical
Structure Type MOL
InChI Key OBJJYODUILMCGP-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
12
PK Parameters
4
Publications
0
Known Names

Molecular Properties

488.4
MW (Da)
4.16
ALogP
8
HBA
5
HBD
115.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18F6N6O2
MW 488.39
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.76

Activity Summary

IC50 3 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP], mitochondrial
CHEMBL3991501
 IC50 8.1 7.7367 8.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 3956.0 ng.hr.mL-1 Mus musculus
AUC 15836.0 ng.hr.mL-1 Mus musculus
CL 22.1 mL.min-1.kg-1 Mus musculus
Cmax 11580.91 nM Mus musculus
Cmax 6859.27 nM Mus musculus
F 79.7 % Mus musculus
MRT 1.17 hr Mus musculus
MRT 3.03 hr Mus musculus
T1/2 3.0 hr Homo sapiens
T1/2 3.0 hr Mus musculus
T1/2 2.7 hr Mus musculus
T1/2 4.2 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 8.0 nM 8.1 Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as su... 37706660
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 21.0 nM 7.68 Inhibition of IDH2 R140Q mutant (unknown origin) expressed in human TF-1 cells a... 37706660
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 37.0 nM 7.43 Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as su... 37706660

Literature References

PubMed DOI Target Context # Activities
37706660 10.1021/acs.jmedchem.3c00835 ADMET 17
37706660 10.1021/acs.jmedchem.3c00835 TF-1 7
37706660 10.1021/acs.jmedchem.3c00835 Isocitrate dehydrogenase [NADP], mitochondrial 5
37706660 10.1021/acs.jmedchem.3c00835 Unchecked 2

Data from ChEMBL 36 via Core Engine