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Compound Detail

CHEMBL2180400

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Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1cncn1)c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2180400
Phase Preclinical
Structure Type MOL
InChI Key KQSUVLGOQZJXDF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
3.95
ALogP
5
HBA
1
HBD
80.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28FN5O2
MW 449.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -2.08

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 140.0 nM 6.85 Inhibition of IDH1 R132H mutant using alpha-ketoglutarate as substrate after 60 ... 24900389

Literature References

PubMed DOI Target Context # Activities
24900389 10.1021/ml300225h Isocitrate dehydrogenase [NADP] cytoplasmic 1

Data from ChEMBL 36 via Core Engine