Compound Detail

CHEMBL4446657

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C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(F)cc2[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4446657
Phase	Preclinical
Structure Type	MOL
InChI Key	TZKQLILAWIHUMT-VIFPVBQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.8

MW (Da)

3.06

ALogP

HBA

HBD

90.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625	IC50	7.66	7.26	22.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	22.0	nM	7.66	Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2...	31971798
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	25.0	nM	7.6	Inhibition of recombinant human Myc-DDK-tagged IDH1 R132H mutant using alpha-ket...	31971798
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	104.0	nM	6.98	Inhibition of IDH1 R132C mutant in human HCT116 cells assessed as reduction in 2...	31971798
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	159.0	nM	6.8	Inhibition of recombinant human Myc-DDK-tagged IDH1 R132C mutant using alpha-ket...	31971798

PubMed	DOI	Target Context	# Activities
31971798	10.1021/acs.jmedchem.9b01423	Isocitrate dehydrogenase [NADP] cytoplasmic	4
31971798	10.1021/acs.jmedchem.9b01423	ADMET	1
31971798	10.1021/acs.jmedchem.9b01423	No relevant target	1

Data from ChEMBL 36 via Core Engine