Compound Detail

CHEMBL2402572

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Cc1ccccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2402572
Phase	Preclinical
Structure Type	MOL
InChI Key	VBUOSAKACWCALS-IOOJMYGHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

570.5

MW (Da)

5.49

ALogP

HBA

HBD

71.4

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 10.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Substance-P receptor CHEMBL249	IC50	10.22	9.67	0.1	2
Gerbillinae CHEMBL612671	IC50	8.3	8.2	5.0	2
Neuromedin-K receptor CHEMBL4429	IC50	5.6	5.6	2500.0	1
Substance-K receptor CHEMBL2327	IC50	5.14	5.14	7200.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.82	4.82	15000.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	4.68	4.68	21000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.39	4.39	41000.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.21	4.21	61000.0	1

Parameter	Value	Units	Species
CL	8.0	mL.min-1.kg-1	Macaca mulatta
CL	1.4	mL.min-1.kg-1	Canis lupus familiaris
CL	7.5	mL.min-1.kg-1	Rattus norvegicus
F	66.0	%	Macaca mulatta
F	38.0	%	Canis lupus familiaris
F	92.0	%	Rattus norvegicus
T1/2	13.0	hr	Macaca mulatta
T1/2	11.0	hr	Canis lupus familiaris
T1/2	4.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Substance-P receptor	IC50	=	0.06	nM	10.22	Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells	23808489
Substance-P receptor	IC50	=	0.75	nM	9.12	Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells...	23808489
Gerbillinae	IC50	=	5.0	nM	8.3	Antagonist activity at NK1 receptor in iv dosed gerbil plasma assessed as inhibi...	23808489
Gerbillinae	IC50	=	8.0	nM	8.1	Antagonist activity at NK1 receptor in iv dosed gerbil brain assessed as inhibit...	23808489
Neuromedin-K receptor	IC50	=	2500.0	nM	5.6	Binding affinity to human NK3 receptor	23808489
Substance-K receptor	IC50	=	7200.0	nM	5.14	Binding affinity to human NK2 receptor	23808489
Cytochrome P450 3A4	IC50	=	15000.0	nM	4.82	Inhibition of human CYP3A4	23808489
Cytochrome P450 2C8	IC50	=	21000.0	nM	4.68	Inhibition of human CYP2C8	23808489
Cytochrome P450 2C9	IC50	=	41000.0	nM	4.39	Inhibition of human CYP2C9	23808489
Cytochrome P450 2D6	IC50	=	61000.0	nM	4.21	Inhibition of human CYP2D6	23808489

PubMed	DOI	Target Context	# Activities
23808489	10.1021/jm400751p	Rhesus monkey	6
23808489	10.1021/jm400751p	Canis familiaris	4
23808489	10.1021/jm400751p	Rattus norvegicus	4
23808489	10.1021/jm400751p	Gerbillinae	4
23808489	10.1021/jm400751p	Substance-P receptor	3
23808489	10.1021/jm400751p	Cytochrome P450 3A4	2
23808489	10.1021/jm400751p	Hepatocyte	2
23808489	10.1021/jm400751p	Nuclear receptor subfamily 1 group I member 2	1
23808489	10.1021/jm400751p	Cytochrome P450 2D6	1
23808489	10.1021/jm400751p	Cytochrome P450 2C9	1
23808489	10.1021/jm400751p	Cytochrome P450 2C8	1
23808489	10.1021/jm400751p	Neuromedin-K receptor	1
23808489	10.1021/jm400751p	Substance-K receptor	1

Data from ChEMBL 36 via Core Engine