Compound Detail

CHEMBL3401554

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O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2cc([N+](=O)[O-])ccc2cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3401554
Phase	Preclinical
Structure Type	MOL
InChI Key	XIIVDDDMNYXPRO-YSAQZOOCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

542.6

MW (Da)

3.21

ALogP

HBA

HBD

138.1

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.5

Ki 3 meas. best 8.24

IC50 1 meas. best 5.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL2858	Ki	8.24	8.24	5.7	1
Kappa-type opioid receptor CHEMBL4329	Ki	7.55	7.55	27.9	1
Mu-type opioid receptor CHEMBL2858	EC50	7.5	7.5	31.5	1
Kappa-type opioid receptor CHEMBL4329	EC50	7.2	7.2	62.6	1
Delta-type opioid receptor CHEMBL3222	Ki	7.02	7.02	94.7	1
Delta-type opioid receptor CHEMBL3222	EC50	6.97	6.97	108.1	1
Mu-type opioid receptor CHEMBL233	IC50	5.56	5.56	2728.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	5.7	nM	8.24	Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs...	25783191
Kappa-type opioid receptor	Ki	=	27.9	nM	7.55	Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1....	25783191
Mu-type opioid receptor	EC50	=	31.5	nM	7.5	Stimulation of mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS ...	25783191
Kappa-type opioid receptor	EC50	=	62.6	nM	7.2	Agonist activity at mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPga...	25783191
Delta-type opioid receptor	Ki	=	94.7	nM	7.02	Displacement of [3H]naltrindole from mouse DOR expressed in CHO cells after 1.5 ...	25783191
Delta-type opioid receptor	EC50	=	108.1	nM	6.97	Agonist activity at mouse DOR expressed in CHO cells after 1.5 hrs by [35S]GTPga...	25783191
Mu-type opioid receptor	IC50	=	2728.0	nM	5.56	Antagonist activity at human MOR expressed in CHO cells assessed as inhibition o...	25783191

PubMed	DOI	Target Context	# Activities
25783191	10.1016/j.bmc.2015.02.055	Mu-type opioid receptor	6
25783191	10.1016/j.bmc.2015.02.055	Mus musculus	6
25783191	10.1016/j.bmc.2015.02.055	Delta-type opioid receptor	4
25783191	10.1016/j.bmc.2015.02.055	Unchecked	4
25783191	10.1016/j.bmc.2015.02.055	Kappa-type opioid receptor	3

Data from ChEMBL 36 via Core Engine