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Compound Detail

CHEMBL4169151

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Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4169151
Phase Preclinical
Structure Type MOL
InChI Key JDCYIMQAIKEACU-HNAYVOBHSA-N
1
Targets
13
Activities
1
Assay Types
11
PK Parameters
9
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
4.54
ALogP
7
HBA
1
HBD
93.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25FN6O2
MW 436.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.05

Activity Summary

IC50 13 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.85 7.1338 14.0 13

Pharmacokinetic Data

Parameter Value Units Species
AUC 87.3 ng.hr.mL-1 Rattus norvegicus
AUC 969.88 ng.hr.mL-1 Rattus norvegicus
AUC 1360.54 ng.hr.mL-1 Rattus norvegicus
AUC 24225.19 ng.hr.mL-1 Mus musculus
AUC 1571.36 ng.hr.mL-1 Mus musculus
CL 143.0 mL.min-1.g-1 Mus musculus
CL 588.0 mL.min-1.g-1 Rattus norvegicus
CL 548.0 mL.min-1.g-1 Canis lupus familiaris
CL 205.0 mL.min-1.g-1 Homo sapiens
Cmax 14200.0 nM Mus musculus
Cmax 1700.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 14.0 nM 7.85 Inhibition of IDH1 R132H mutant expressed in human HCT-116 cells assessed as eff... 28197303
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 20.0 nM 7.7 Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as su... 29057061
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 20.0 nM 7.7 Inhibition of IDH1 R132H mutant (unknown origin) 29089260
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 20.0 nM 7.7 Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escher... 28197303
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 20.0 nM 7.7 Cell Based Assays: The cellular potency of Compound 1 in suppressing intracellul... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 20.0 nM 7.7 In Vitro Biochemical Assay: Please see paper. -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 20.0 nM 7.7 Biochemical Assay: Compound 1 was not initially reported as having the greatest ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 72.0 nM 7.14 Inhibition of human N-terminal 6His-tagged IDH1 R132C mutant expressed in Escher... 28197303
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 72.0 nM 7.14 Biochemical Assay: Compound 1 was not initially reported as having the greatest ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 1380.0 nM 5.86 Inhibition of wild type human IDH1 measured after 2 hrs in presence of alpha-ket... 28197303
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 4500.0 nM 5.35 Cell Based Assays: The cellular potency of Compound 1 in suppressing intracellul... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 4500.0 nM 5.35 In Vitro Biochemical Assay: Please see paper. -

Literature References

PubMed DOI Target Context # Activities
28197303 10.1021/acsmedchemlett.6b00334 ADMET 11
28197303 10.1021/acsmedchemlett.6b00334 Isocitrate dehydrogenase [NADP] cytoplasmic 10
29057061 10.1021/acsmedchemlett.7b00342 ADMET 7
28197303 10.1021/acsmedchemlett.6b00334 Unchecked 5
29057061 10.1021/acsmedchemlett.7b00342 Isocitrate dehydrogenase [NADP] cytoplasmic 2
29057061 10.1021/acsmedchemlett.7b00342 No relevant target 2
29057061 10.1021/acsmedchemlett.7b00342 Rattus norvegicus 1
29089260 10.1016/j.bmc.2017.10.009 Isocitrate dehydrogenase [NADP] cytoplasmic 1
28197303 10.1021/acsmedchemlett.6b00334 No relevant target 1

Data from ChEMBL 36 via Core Engine