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Compound Detail

CHEMBL4282663

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N#Cc1ccnc(N2C(=O)CC[C@H]2CC(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282663
Phase Preclinical
Structure Type MOL
InChI Key PWXAIRIXMQTTSE-DCFHFQCYSA-N
1
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

597.0
MW (Da)
4.71
ALogP
6
HBA
1
HBD
119.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H24ClF3N6O3
MW 597.00
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -1.54

Activity Summary

IC50 14 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 8.52 7.9136 3.0 14

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 3.0 nM 8.52 Inhibition of IDH1 R132H mutant in human Neurospheres assessed as reduction in 2... 29670690
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 5.0 nM 8.3 Inhibition of wild type IDH1/IDH1 R132H mutant heterodimer (unknown origin) afte... 29670690
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 8.0 nM 8.1 Inhibition of IDH1 R132G mutant (unknown origin) 29670690
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 8.0 nM 8.1 Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2... 29670690
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 12.0 nM 7.92 Inhibition of IDH1 R132S mutant in human HCCC-9810 cells assessed as reduction i... 29670690
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 12.0 nM 7.92 Inhibition of wild type IDH1/IDH1 R132H mutant heterodimer (unknown origin) afte... 29670690
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 12.0 nM 7.92 Inhibition of IDH1 R132S mutant (unknown origin) 29670690
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 12.0 nM 7.92 Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conver... 29670690
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 13.0 nM 7.89 Inhibition of IDH1 R132L mutant (unknown origin) 29670690
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 13.0 nM 7.89 Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in conver... 29670690
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 15.0 nM 7.82 Inhibition of IDH1 R132C mutant in human COR-L105 cells assessed as reduction in... 29670690
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 19.0 nM 7.72 Inhibition of IDH1 R132H mutant (unknown origin) expressed in human U87MG cells ... 29670690
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 24.0 nM 7.62 Inhibition of wild type IDH1 (unknown origin) using DL-isocitrate as substrate a... 29670690
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 71.0 nM 7.15 Inhibition of wild type IDH1 (unknown origin) using DL-isocitrate as substrate a... 29670690

Literature References

PubMed DOI Target Context # Activities
29670690 10.1021/acsmedchemlett.7b00421 Isocitrate dehydrogenase [NADP] cytoplasmic 25
29670690 10.1021/acsmedchemlett.7b00421 Unchecked 9
29670690 10.1021/acsmedchemlett.7b00421 ADMET 4
29670690 10.1021/acsmedchemlett.7b00421 Mus musculus 3
29670690 10.1021/acsmedchemlett.7b00421 Isocitrate dehydrogenase [NADP], mitochondrial 2
29670690 10.1021/acsmedchemlett.7b00421 Nuclear receptor subfamily 1 group I member 2 2
29670690 10.1021/acsmedchemlett.7b00421 Glucose-6-phosphate 1-dehydrogenase 1
29670690 10.1021/acsmedchemlett.7b00421 L-lactate dehydrogenase A chain 1
29670690 10.1021/acsmedchemlett.7b00421 D-3-phosphoglycerate dehydrogenase 1

Data from ChEMBL 36 via Core Engine