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Compound Detail

CHEMBL2386128

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O=c1cccc(Cc2ccccc2)n1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386128
Phase Preclinical
Structure Type MOL
InChI Key VSEFGEXKMSLHPO-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

201.2
MW (Da)
1.68
ALogP
3
HBA
1
HBD
42.2
PSA (Ų)
0.75
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 C12H11NO2
MW 201.22
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.27

Activity Summary

Ki 5 meas. best 6.57
IC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 Ki 6.57 5.358 270.0 5
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 5.07 5.07 8500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 270.0 nM 6.57 Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPl... 25271760
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 5900.0 nM 5.23 Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escher... 23795241
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 5900.0 nM 5.23 Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPl... 25271760
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 8500.0 nM 5.07 Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in D... 25271760
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 10500.0 nM 4.98 Inhibition of recombinant IDH1 R132C mutant (unknown origin) expressed in Escher... 23795241
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 16800.0 nM 4.78 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
35635945 10.1016/j.ejmech.2022.114443 Human alphaherpesvirus 2 3
23795241 10.1021/ml400036z WI-38 1
25271760 10.1021/jm500660f ADMET 1

Data from ChEMBL 36 via Core Engine