Compound Detail

CHEMBL5083403

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Fc1ccc([C@]2(CCNCc3cccc(Cl)c3)CCO[C@]3(CCOC3)C2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5083403
Phase	Preclinical
Structure Type	MOL
InChI Key	VDEAHPKUJXNLGH-FGZHOGPDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.9

MW (Da)

4.26

ALogP

HBA

HBD

43.4

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.9

EC50 3 meas. best 9.46

Ki 1 meas. best 9.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL233	EC50	9.46	9.0167	0.3	3
Mu-type opioid receptor CHEMBL233	Ki	9.29	9.29	0.5	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.9	4.9	12700.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.64	4.64	22800.0	2
Cytochrome P450 2C19 CHEMBL3622	IC50	4.47	4.47	33700.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.39	4.39	40600.0	1

Parameter	Value	Units	Species
AUC	131.78	ng.hr.mL-1	Rattus norvegicus
AUC	134.01	ng.hr.mL-1	Rattus norvegicus
CL	176.0	mL.min-1.kg-1	Rattus norvegicus
CL	29.2	mL.min-1.kg-1	Homo sapiens
CL	152.0	mL.min-1.kg-1	Canis lupus familiaris
CL	62.4	mL.min-1.kg-1	Rattus norvegicus
Cmax	622.11	nM	Rattus norvegicus
Fu	0.34	-	Homo sapiens
Fu	0.33	-	Rattus norvegicus
Fu	0.17	-	Canis lupus familiaris
MRT	0.81	hr	Rattus norvegicus
T1/2	1.98	hr	Rattus norvegicus
T1/2	0.1194	hr	-
Vd	10.77	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	EC50	=	0.35	nM	9.46	Agonist activity at mu opioid receptor (unknown origin) assessed as increase in ...	34802839
Mu-type opioid receptor	EC50	=	0.5	nM	9.3	Detection of MOR cAMP Agonist Activity: The experiment was performed using a cAM...	-
Mu-type opioid receptor	Ki	=	0.514	nM	9.29	Displacement of [3H]-Diprenorphine from human mu opiod receptor expressed in CHO...	34802839
Mu-type opioid receptor	EC50	=	5.09	nM	8.29	Agonist activity at human mu opioid receptor expressed in HEK293 assessed as inc...	34802839
Cytochrome P450 2D6	IC50	=	12700.0	nM	4.9	Inhibition for Cytochrome P450 Isoenzymes: To test the inhibitory effects of the...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	22800.0	nM	4.64	Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV by...	34802839
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	22800.0	nM	4.64	Testing of Effects on hERG Potassium Channels: To test the blocking effects of t...	-
Cytochrome P450 2C19	IC50	=	33700.0	nM	4.47	Inhibition for Cytochrome P450 Isoenzymes: To test the inhibitory effects of the...	-
Cytochrome P450 3A4	IC50	=	40600.0	nM	4.39	Inhibition for Cytochrome P450 Isoenzymes: To test the inhibitory effects of the...	-

PubMed	DOI	Target Context	# Activities
34802839	10.1016/j.ejmech.2021.113986	ADMET	20
34802839	10.1016/j.ejmech.2021.113986	Mu-type opioid receptor	6
34802839	10.1016/j.ejmech.2021.113986	Rattus norvegicus	3
34802839	10.1016/j.ejmech.2021.113986	Cytochrome P450 1A2	1
34802839	10.1016/j.ejmech.2021.113986	Cytochrome P450 2C9	1
34802839	10.1016/j.ejmech.2021.113986	Cytochrome P450 2C19	1
34802839	10.1016/j.ejmech.2021.113986	Voltage-gated inwardly rectifying potassium channel KCNH2	1
34802839	10.1016/j.ejmech.2021.113986	Delta-type opioid receptor	1
34802839	10.1016/j.ejmech.2021.113986	Kappa-type opioid receptor	1
34802839	10.1016/j.ejmech.2021.113986	No relevant target	1

Data from ChEMBL 36 via Core Engine