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Compound Detail

CHEMBL3343463

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Cc1cc(Cc2ccc(-c3ccc(O)cc3)cc2)n(O)c(=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343463
Phase Preclinical
Structure Type MOL
InChI Key GCHAFEZMYHIDIH-UHFFFAOYSA-N
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
3.36
ALogP
4
HBA
2
HBD
62.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17NO3
MW 307.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.16

Activity Summary

EC50 3 meas. best 6.16
Ki 3 meas. best 6.6
IC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 Ki 6.6 5.89 250.0 3
Unchecked
CHEMBL612545
 EC50 6.16 5.4167 690.0 3
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 250.0 nM 6.6 Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPl... 25271760
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 560.0 nM 6.25 Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPl... 25271760
Unchecked EC50 = 690.0 nM 6.16 Inhibition of neurosphere formation of human BT142 cells by CCK8 assay 25271760
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 3200.0 nM 5.5 Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in D... 25271760
Unchecked EC50 = 5100.0 nM 5.29 Inhibition of neurosphere formation of mouse BXD3752 cells by CCK8 assay 25271760
Isocitrate dehydrogenase [NADP] cytoplasmic Ki = 15200.0 nM 4.82 Inhibition of wild type human IDH1 expressed in Escherichia coli BL21-CodonPlus ... 25271760
Unchecked EC50 = 16000.0 nM 4.8 Inhibition of neurosphere formation of mouse BXD4687 cells by CCK8 assay 25271760

Literature References

PubMed DOI Target Context # Activities
25271760 10.1021/jm500660f Isocitrate dehydrogenase [NADP] cytoplasmic 4
25271760 10.1021/jm500660f Unchecked 3
25271760 10.1021/jm500660f ADMET 1
25271760 10.1021/jm500660f NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine