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Compound Detail

CHEMBL2180748

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O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C(=O)Cc1cccs1)c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2180748
Phase Preclinical
Structure Type MOL
InChI Key LAQQSMOARSZUTE-VWLOTQADSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
5.65
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27FN2O2S
MW 450.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.03

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 60.0 nM 7.22 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