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Compound Detail

CHEMBL2386125

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OC1C=CC(Cc2ccccc2)=CN1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386125
Phase Preclinical
Structure Type MOL
InChI Key DPMFXHXIAGAGNR-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

203.2
MW (Da)
1.69
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H13NO2
MW 203.24
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.89

Activity Summary

Ki 5 meas. best 6.92
IC50 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 Ki 6.92 5.438 120.0 5
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 120.0 nM 6.92 Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPl... 25271760
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 2400.0 nM 5.62 Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in D... 25271760
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 6600.0 nM 5.18 Inhibition of recombinant IDH1 R132C mutant (unknown origin) expressed in Escher... 23795241
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 8200.0 nM 5.09 Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escher... 23795241
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 8200.0 nM 5.09 Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPl... 25271760
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 12300.0 nM 4.91 Inhibition of wild type human IDH1 expressed in Escherichia coli BL21-CodonPlus ... 25271760

Literature References

PubMed DOI Target Context # Activities
25271760 10.1021/jm500660f Isocitrate dehydrogenase [NADP] cytoplasmic 4
23795241 10.1021/ml400036z Isocitrate dehydrogenase [NADP] cytoplasmic 3
23795241 10.1021/ml400036z WI-38 1
25271760 10.1021/jm500660f ADMET 1

Data from ChEMBL 36 via Core Engine