Compound Detail

CHEMBL5562174

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C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5562174
Phase	Preclinical
Structure Type	MOL
InChI Key	NGXVQQDDOXHWSX-CUVVAGTFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

556.6

MW (Da)

5.41

ALogP

HBA

HBD

118.6

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 10 meas. best 7.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625	IC50	7.47	6.57	34.0	3
Nicotinamide phosphoribosyltransferase CHEMBL1744525	IC50	7.31	7.31	49.2	1
U-87 MG CHEMBL614247	IC50	6.5	6.2117	320.0	6

Parameter	Value	Units	Species
AUC	1933.17	ng.hr.mL-1	Rattus norvegicus
AUC	1944.08	ng.hr.mL-1	Rattus norvegicus
AUC	919.04	ng.hr.mL-1	Rattus norvegicus
AUC	921.26	ng.hr.mL-1	Rattus norvegicus
AUC	15586.0	ng.hr.mL-1	Mus musculus
AUC	20255.0	ng.hr.mL-1	Mus musculus
CL	4.333	mL.min-1.kg-1	Rattus norvegicus
Cmax	4.066	ug.mL-1	Rattus norvegicus
Cmax	0.8666	ug.mL-1	Rattus norvegicus
F	4.75	%	Rattus norvegicus
T1/2	1.16	hr	Rattus norvegicus
T1/2	2.06	hr	Rattus norvegicus
Tmax	0.75	hr	Rattus norvegicus
Tmax	0.033	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	33.96	nM	7.47	Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglu...	38651495
Nicotinamide phosphoribosyltransferase	IC50	=	49.21	nM	7.31	Inhibition of NAMPT (unknown origin)	38651495
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	65.05	nM	7.19	Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglu...	38651495
U-87 MG	IC50	=	320.0	nM	6.5	Antiproliferative activity against human U-87 MG cells harboring IDH1 R132H muta...	38651495
U-87 MG	IC50	=	420.0	nM	6.38	Antiproliferative activity against human U-87 MG cells harboring wildtype IDH1 a...	38651495
U-87 MG	IC50	=	470.0	nM	6.33	Antiproliferative activity against human U-87 MG cells harboring IDH1 R132H muta...	38651495
U-87 MG	IC50	=	770.0	nM	6.11	Antiproliferative activity against human U-87 MG cells harboring wildtype IDH1 a...	38651495
U-87 MG	IC50	=	890.0	nM	6.05	Antiproliferative activity against human U-87 MG cells harboring IDH1 R132H muta...	38651495
U-87 MG	IC50	=	1260.0	nM	5.9	Antiproliferative activity against human U-87 MG cells harboring wildtype IDH1 a...	38651495
Isocitrate dehydrogenase [NADP] cytoplasmic	IC50	=	8945.0	nM	5.05	Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate in...	38651495

PubMed	DOI	Target Context	# Activities
38651495	10.1021/acs.jmedchem.3c02482	U-87 MG	24
38651495	10.1021/acs.jmedchem.3c02482	ADMET	17
38651495	10.1021/acs.jmedchem.3c02482	Unchecked	10
38651495	10.1021/acs.jmedchem.3c02482	Isocitrate dehydrogenase [NADP] cytoplasmic	5
38651495	10.1021/acs.jmedchem.3c02482	Nicotinamide phosphoribosyltransferase	3
38651495	10.1021/acs.jmedchem.3c02482	Isocitrate dehydrogenase [NADP], mitochondrial	3
38651495	10.1021/acs.jmedchem.3c02482	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine