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Compound Detail

CHEMBL4215717

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C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@H]3C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215717
Phase Preclinical
Structure Type MOL
InChI Key IVFDDVKCCBDPQZ-MSOLQXFVSA-N
1
Targets
16
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
4.46
ALogP
5
HBA
3
HBD
103.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28FN5O3
MW 501.56
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.46

Activity Summary

IC50 15 meas. best 8.54
EC50 1 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 8.54 7.7447 2.9 15
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 EC50 7.07 7.07 85.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 2.9 nM 8.54 Inhibition of human recombinant IDH1 R132H mutant expressed in Escherichia coli ... 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 3.8 nM 8.42 Inhibition of IDH1 R132C mutant (unknown origin) using alphaKG as substrate afte... 29089260
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 3.8 nM 8.42 Inhibition of human N-terminal 6His-tagged IDH1 R132C mutant expressed in Escher... 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 3.8 nM 8.42 Biochemical Assay: Compound 1 was not initially reported as having the greatest ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 4.6 nM 8.34 Inhibition of IDH1 R132H mutant (unknown origin) using alphaKG as substrate afte... 29089260
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 4.6 nM 8.34 Inhibition of wildtype human recombinant IDH1 R132H mutant heterodimer in presen... 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 4.8 nM 8.32 Cell Based Assays: The cellular potency of Compound 1 in suppressing intracellul... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 4.8 nM 8.32 In Vitro Biochemical Assay: Please see paper. -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 4.8 nM 8.32 Biochemical Assay: Compound 1 was not initially reported as having the greatest ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 9.0 nM 8.05 Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in i... 29847930
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 15.0 nM 7.82 Inhibition of IDH1 R132H mutant (unknown origin) using alphaKG as substrate by L... 29847930
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 17.0 nM 7.77 Inhibition of IDH1 R132G mutant (unknown origin) using alphaKG as substrate by L... 29847930
Isocitrate dehydrogenase [NADP] cytoplasmic EC50 = 85.0 nM 7.07 Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in i... 29847930
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 970.0 nM 6.01 Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) e... 30004704
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 2890.0 nM 5.54 Cell Based Assays: The cellular potency of Compound 1 in suppressing intracellul... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 2890.0 nM 5.54 In Vitro Biochemical Assay: Please see paper. -

Literature References

PubMed DOI Target Context # Activities
29847930 10.1021/acs.jmedchem.8b00159 Isocitrate dehydrogenase [NADP] cytoplasmic 4
37235998 10.1016/j.ejmech.2023.115464 Isocitrate dehydrogenase [NADP] cytoplasmic 3
29089260 10.1016/j.bmc.2017.10.009 Isocitrate dehydrogenase [NADP] cytoplasmic 2
30004704 10.1021/acs.jmedchem.8b00305 Isocitrate dehydrogenase [NADP] cytoplasmic 1

Data from ChEMBL 36 via Core Engine