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Compound Detail

CHEMBL5277001

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CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(-c3ccccc3)cn2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5277001
Phase Preclinical
Structure Type MOL
InChI Key NFMJXRHLXWTYRE-MAUKXSAKSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
4.09
ALogP
7
HBA
1
HBD
93.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N6O2
MW 404.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.75

Activity Summary

IC50 2 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 6.47 6.385 340.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 24.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 340.0 nM 6.47 Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escher... 28197303
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 500.0 nM 6.3 Inhibition of IDH1 R132H mutant expressed in human HCT-116 cells assessed as eff... 28197303

Literature References

PubMed DOI Target Context # Activities
28197303 10.1021/acsmedchemlett.6b00334 Isocitrate dehydrogenase [NADP] cytoplasmic 2
28197303 10.1021/acsmedchemlett.6b00334 ADMET 1

Data from ChEMBL 36 via Core Engine