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Compound Detail

CHEMBL4172087

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Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)ncc1-c1ccnc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4172087
Phase Preclinical
Structure Type MOL
InChI Key ARCBKTZOKAIYLK-HNAYVOBHSA-N
1
Targets
8
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

486.5
MW (Da)
5.42
ALogP
7
HBA
1
HBD
93.1
PSA (Ų)
0.50
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 C24H25F3N6O2
MW 486.50
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.70

Activity Summary

IC50 8 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.89 7.095 13.0 8

Pharmacokinetic Data

Parameter Value Units Species
CL 125.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 13.0 nM 7.89 Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as su... 29057061
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 14.0 nM 7.85 Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2... 29057061
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 27.0 nM 7.57 Cell Based Assays: The cellular potency of Compound 1 in suppressing intracellul... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 27.0 nM 7.57 In Vitro Biochemical Assay: Please see paper. -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 27.0 nM 7.57 Biochemical Assay: Compound 1 was not initially reported as having the greatest ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 28.0 nM 7.55 Biochemical Assay: Compound 1 was not initially reported as having the greatest ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 4150.0 nM 5.38 Cell Based Assays: The cellular potency of Compound 1 in suppressing intracellul... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 4150.0 nM 5.38 In Vitro Biochemical Assay: Please see paper. -

Literature References

PubMed DOI Target Context # Activities
29057061 10.1021/acsmedchemlett.7b00342 Isocitrate dehydrogenase [NADP] cytoplasmic 2
29057061 10.1021/acsmedchemlett.7b00342 ADMET 1

Data from ChEMBL 36 via Core Engine