Compound Detail

CHEMBL567175

NALTRINDOLE

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Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL567175
Name	NALTRINDOLE
Phase	Preclinical
Structure Type	MOL
InChI Key	WIYUZYBFCWCCQJ-IFKAHUTRSA-N

Targets

184

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

414.5

MW (Da)

3.57

ALogP

HBA

HBD

68.7

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H26N2O3
MW	414.51
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	1.29

Activity Summary

Ki 167 meas. best 10.52

IC50 10 meas. best 9.49

EC50 4 meas. best 9.96

Kd 3 meas. best 9.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nociceptin receptor CHEMBL2014	Ki	10.52	10.52	0.0	1
Delta-type opioid receptor CHEMBL236	Ki	10.52	9.7813	0.0	31
Delta-type opioid receptor CHEMBL269	Ki	10.4	9.4175	0.0	24
Delta-type opioid receptor CHEMBL3222	Ki	10.4	9.625	0.0	6
Delta-type opioid receptor CHEMBL236	EC50	9.96	9.96	0.1	1
Unchecked CHEMBL612545	Ki	9.87	9.765	0.1	2
Delta-type opioid receptor CHEMBL236	IC50	9.49	9.3133	0.3	3
Mu-type opioid receptor CHEMBL270	Ki	9.44	7.7232	0.4	19
Delta-type opioid receptor CHEMBL3222	Kd	9.2	9.2	0.6	1
Delta-type opioid receptor CHEMBL3222	IC50	9.14	9.14	0.7	1
Kappa-type opioid receptor CHEMBL3614	Ki	8.91	7.915	1.2	6
Mu-type opioid receptor CHEMBL4354	Ki	8.74	8.204	1.8	15
Kappa-type opioid receptor CHEMBL237	Ki	8.54	7.9333	2.9	12
Nociceptin receptor CHEMBL2014	EC50	8.41	8.41	3.9	1
Mu-type opioid receptor CHEMBL233	EC50	8.37	8.37	4.3	1
Kappa-type opioid receptor CHEMBL237	EC50	8.3	8.3	5.0	1
Mu-type opioid receptor CHEMBL233	Ki	8.28	7.9131	5.3	13
Kappa-type opioid receptor CHEMBL3952	Ki	8.22	7.511	6.0	30
Mu-type opioid receptor CHEMBL2858	Ki	8.21	7.95	6.1	3
Kappa-type opioid receptor CHEMBL4329	Ki	8.02	7.235	9.5	2
Delta-type opioid receptor CHEMBL236	Kd	7.95	7.95	11.2	1
Opioid receptors; mu & delta CHEMBL2095149	Ki	7.5	7.5	31.5	1
Mu-type opioid receptor CHEMBL4354	IC50	7.43	6.19	37.0	2
Opioid receptors; mu/kappa/delta CHEMBL2095181	IC50	7.33	7.33	47.0	1
Opioid receptors; delta & kappa CHEMBL2095151	Ki	7.3	7.3	50.5	1
Mu-type opioid receptor CHEMBL4354	Kd	7.3	7.3	50.1	1
Kappa-type opioid receptor CHEMBL3952	IC50	7.0	6.35	100.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
Ke	0.13	nM	Mus musculus
Ke	29.0	nM	Cavia porcellus
Ke	46.0	nM	Cavia porcellus
Ke	0.13	nM	-
Ke	29.0	nM	Cavia porcellus
Ke	45.0	nM	Cavia porcellus
Ke	0.49	nM	-
Ke	43.0	nM	Cavia porcellus
Ke	0.13	nM	-
Ke	29.0	nM	Cavia porcellus
Ke	45.0	nM	Cavia porcellus
Ke	0.65	nM	-
Ke	0.94	nM	-
Ke	0.67	nM	-
Ke	0.67	nM	-
Ke	0.65	nM	-
Ke	151.0	nM	Cavia porcellus
Ke	52.2	nM	Cavia porcellus
Ke	45.0	nM	Cavia porcellus
Ke	29.4	nM	Cavia porcellus
Ke	0.13	nM	-
Ke	0.13	-	Mus musculus
Ke	0.13	-	-
Ke	29.0	-	Cavia porcellus
Ke	46.0	-	Cavia porcellus
Ke	0.53	nM	Mus musculus
Ke	43.0	nM	Cavia porcellus
Ke	0.2	nM	-
Ke	0.53	nM	Mus musculus
Ke	43.0	nM	Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nociceptin receptor	Ki	=	0.03	nM	10.52	Binding affinity against delta-opioid receptor in guinea pig brain membranes	8021929
Delta-type opioid receptor	Ki	=	0.03	nM	10.52	The compound was evaluated for binding affinity against Opioid receptor delta 1 ...	1333013
Delta-type opioid receptor	Ki	=	0.03	nM	10.52	The opioid receptor affinity(Ki) was evaluated by competition with [3H]-DPDPE (d...	7853332
Delta-type opioid receptor	Ki	=	0.03	nM	10.52	Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b...	2160538
Delta-type opioid receptor	Ki	=	0.03	nM	10.52	Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b...	2160538
Delta-type opioid receptor	Ki	=	0.031	nM	10.51	Compound was evaluated for binding affinity at Opioid receptor delta 1 in guinea...	1648136
Delta-type opioid receptor	Ki	=	0.04	nM	10.4	Binding affinity against Opioid receptor delta 1 receptor binding in ICR mouse b...	9207938
Delta-type opioid receptor	Ki	=	0.04	nM	10.4	Antagonist activity on agonist stimulated [35S]GTP-gamma-S, binding in guinea pi...	12565965
Delta-type opioid receptor	Ki	=	0.04	nM	10.4	Compound was evaluated for its ability to displace [3H]p-CI-DPDPE in C6 glioma c...	11078198
Delta-type opioid receptor	Ki	=	0.062	nM	10.21	Ability to inhibit GTP-gamma-S binding to Opioid receptor delta 1 of guinea pig ...	10229636
Delta-type opioid receptor	Ki	=	0.062	nM	10.21	The ability of compound to inhibit [35S]GTP-delta-S binding in guinea pig caudat...	12431065
Delta-type opioid receptor	Ki	=	0.062	nM	10.21	Apparent antagonist activity determined by measuring the ability to inhibit stim...	14998329
Delta-type opioid receptor	Ki	=	0.062	nM	10.21	Ability to inhibit binding of SNC80 to delta opioid receptor	10617086
Delta-type opioid receptor	Ki	=	0.07	nM	10.15	[3H]-Cl-DPDPE competition binding assay using human cloned opioid receptor delta...	14711299
Delta-type opioid receptor	Ki	=	0.09	nM	10.05	Compound was evaluated for the binding affinity towards Opioid receptor delta 1 ...	-
Delta-type opioid receptor	Ki	=	0.1072	nM	9.97	Displacement of [3H]diprenorphine from human recombinant delta opioid receptor e...	17490886
Delta-type opioid receptor	EC50	=	0.11	nM	9.96	Agonistic activity towards Opioid receptor delta 1	12825957
Unchecked	Ki	=	0.135	nM	9.87	Displacement of [3H]NTI from delta opioid receptor in Hartley guinea pig brain m...	18637671
Delta-type opioid receptor	Ki	=	0.14	nM	9.85	Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH...	19282177
Delta-type opioid receptor	Ki	=	0.15	nM	9.82	Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in ...	11294396

Literature References

PubMed	DOI	Target Context	# Activities
18637671	10.1021/jm701440h	Unchecked	6
9667975	10.1021/jm980083i	Delta-type opioid receptor	6
14998329	10.1021/jm030311v	Delta-type opioid receptor	6
1851846	10.1021/jm00109a027	Mu-type opioid receptor	5
2160538	10.1021/jm00168a028	Delta-type opioid receptor	5
2160538	10.1021/jm00168a028	Mu-type opioid receptor	5
7853332	10.1021/jm00003a002	Delta-type opioid receptor	5
12565965	10.1016/s0960-894x(02)00934-4	Mu-type opioid receptor	5
8230106	10.1021/jm00073a020	Delta-type opioid receptor	5
2160538	10.1021/jm00168a028	Kappa-type opioid receptor	5
1851846	10.1021/jm00109a027	Kappa-type opioid receptor	5
7562933	10.1021/jm00020a013	Delta-type opioid receptor	5
19282177	10.1016/j.bmcl.2009.02.078	Delta-type opioid receptor	4
14998329	10.1021/jm030311v	Mu-type opioid receptor	4
9207938	10.1021/jm970189y	Delta-type opioid receptor	4
11300867	10.1021/jm000381r	Mu-type opioid receptor	3
1851846	10.1021/jm00109a027	Delta-type opioid receptor	3
11300867	10.1021/jm000381r	Kappa-type opioid receptor	3
12672258	10.1021/jm021073r	Kappa-type opioid receptor	3
12672258	10.1021/jm021073r	Mu-type opioid receptor	3

Data from ChEMBL 36 via Core Engine