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Compound Detail

CHEMBL3343462

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COc1ccc(-c2ccc(Cc3cc(C)cc(=O)n3O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343462
Phase Preclinical
Structure Type MOL
InChI Key LKSUGUXILJWMHK-UHFFFAOYSA-N
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
3.66
ALogP
4
HBA
1
HBD
51.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19NO3
MW 321.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.08

Activity Summary

EC50 3 meas. best 6.58
Ki 3 meas. best 6.47
IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.58 5.75 260.0 3
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 Ki 6.47 5.8067 340.0 3
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 260.0 nM 6.58 Inhibition of neurosphere formation of human BT142 cells by CCK8 assay 25271760
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 340.0 nM 6.47 Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPl... 25271760
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 800.0 nM 6.1 Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPl... 25271760
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 1100.0 nM 5.96 Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in D... 25271760
Unchecked EC50 = 2800.0 nM 5.55 Inhibition of neurosphere formation of mouse BXD3752 cells by CCK8 assay 25271760
Unchecked EC50 = 7600.0 nM 5.12 Inhibition of neurosphere formation of mouse BXD4687 cells by CCK8 assay 25271760
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 14000.0 nM 4.85 Inhibition of wild type human IDH1 expressed in Escherichia coli BL21-CodonPlus ... 25271760

Literature References

PubMed DOI Target Context # Activities
25271760 10.1021/jm500660f Unchecked 5
25271760 10.1021/jm500660f Isocitrate dehydrogenase [NADP] cytoplasmic 4
25271760 10.1021/jm500660f ADMET 1
25271760 10.1021/jm500660f NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine