Compound Detail

CHEMBL13470

SNC-80

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C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL13470
Name	SNC-80
Phase	Preclinical
Structure Type	MOL
InChI Key	KQWVAUSXZDRQPZ-UMTXDNHDSA-N

Targets

128

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

449.6

MW (Da)

4.85

ALogP

HBA

HBD

36.0

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C28H39N3O2
MW	449.64
Aromatic Rings	2
Heavy Atoms	33
NP-Likeness	-0.90

Activity Summary

IC50 58 meas. best 9.1

Ki 45 meas. best 9.15

EC50 19 meas. best 9.85

Kd 6 meas. best 6.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL233	EC50	9.85	9.85	0.1	1
Delta-type opioid receptor CHEMBL3222	Ki	9.15	8.7133	0.7	6
Delta-type opioid receptor CHEMBL3222	IC50	9.1	7.99	0.8	12
Delta-type opioid receptor CHEMBL269	IC50	8.97	8.192	1.1	5
Delta-type opioid receptor CHEMBL236	Ki	8.92	8.865	1.2	6
Delta-type opioid receptor CHEMBL269	Ki	8.92	8.69	1.2	10
Delta-type opioid receptor CHEMBL236	IC50	8.89	8.5514	1.3	7
Delta-type opioid receptor CHEMBL236	EC50	8.77	8.0331	1.7	16
Mus musculus CHEMBL375	IC50	8.56	8.33	2.7	2
Opioid receptors; mu and delta CHEMBL2221343	Ki	8.11	8.11	7.8	1
Cricetinae gen. sp. CHEMBL612361	IC50	7.3	7.3	50.1	1
Delta-type opioid receptor CHEMBL269	EC50	6.78	6.78	166.0	1
Mu-type opioid receptor CHEMBL233	IC50	6.5	6.1067	320.0	3
Mu-type opioid receptor CHEMBL4354	Kd	6.5	6.335	317.0	4
Mu-type opioid receptor CHEMBL233	Ki	6.45	6.17	352.0	2
Delta-type opioid receptor CHEMBL236	Kd	6.2	6.2	629.0	1
Kappa-type opioid receptor CHEMBL3952	Kd	6.2	6.2	629.0	1
Mu-type opioid receptor CHEMBL2858	Ki	6.16	5.89	695.0	3
Kappa-type opioid receptor CHEMBL3952	IC50	5.9	5.4575	1258.9	4
Mu-type opioid receptor CHEMBL270	Ki	5.89	5.6788	1300.0	8
Kappa-type opioid receptor CHEMBL4329	Ki	5.87	5.715	1348.0	2
Kappa-type opioid receptor CHEMBL237	IC50	5.61	5.61	2480.0	2
Mu-type opioid receptor CHEMBL270	IC50	5.61	5.3744	2467.0	9
Plasmodium falciparum CHEMBL364	IC50	5.6	5.4143	2511.9	7
Kappa-type opioid receptor CHEMBL3614	Ki	5.45	5.45	3535.0	1
Kappa-type opioid receptor CHEMBL3952	Ki	5.45	5.1467	3535.0	3
Kappa-type opioid receptor CHEMBL237	Ki	5.45	5.4267	3535.0	3
Kappa-type opioid receptor CHEMBL3614	IC50	5.44	5.44	3601.0	1
Kappa-type opioid receptor CHEMBL237	EC50	5.28	5.28	5264.0	1
Cavia porcellus CHEMBL369	IC50	5.26	5.26	5457.0	1
Mu-type opioid receptor CHEMBL4354	IC50	5.26	5.26	5450.0	3
Mu-type opioid receptor CHEMBL2858	IC50	5.22	5.22	6066.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	EC50	=	0.14	nM	9.85	Agonist activity at human mu opioid receptor expressed in HEK293 cells by CellKe...	24900842
Delta-type opioid receptor	Ki	=	0.71	nM	9.15	Displacement of [3H]DPDPE from mouse brain delta opioid receptor by scintillatio...	24090913
Delta-type opioid receptor	IC50	=	0.8	nM	9.1	Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in HEK293 c...	19646882
Delta-type opioid receptor	Ki	=	1.04	nM	8.98	Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain cerebe...	24900842
Delta-type opioid receptor	IC50	=	1.06	nM	8.97	Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPD...	9822547
Delta-type opioid receptor	Ki	=	1.2	nM	8.92	Displacement of [3H]deltrophine from human delta opioid receptor expressed in CH...	-
Delta-type opioid receptor	Ki	=	1.2	nM	8.92	Displacement of [3H]-deltorphine from human delta opioid receptor expressed in C...	25062506
Delta-type opioid receptor	Ki	=	1.2	nM	8.92	Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells	18788723
Delta-type opioid receptor	Ki	=	1.2	nM	8.92	Displacement of [3H]DPDPE from DOR in Sprague-Dawley rat brain membranes after 1...	30543421
Delta-type opioid receptor	Ki	=	1.2	nM	8.92	Displacement of [3H]-DPDPE from DOR in rat brain membranes measured by competiti...	35033825
Delta-type opioid receptor	Ki	=	1.29	nM	8.89	Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid recep...	19800791
Delta-type opioid receptor	IC50	=	1.3	nM	8.89	Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H...	9288176
Delta-type opioid receptor	IC50	=	1.31	nM	8.88	Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using ...	11052794
Delta-type opioid receptor	IC50	=	1.31	nM	8.88	Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-del...	11052793
Delta-type opioid receptor	Ki	=	1.5	nM	8.82	Inhibitory activity against Opioid receptor delta 1 in rat brain membranes using...	10956228
Delta-type opioid receptor	Ki	=	1.57	nM	8.8	Binding affinity towards opioid Delta receptor using [3H]DADLE as radioligand	10612597
Delta-type opioid receptor	Ki	=	1.57	nM	8.8	Affinity of [H]DADLE to the delta opioid receptor from rat brain	11300879
Delta-type opioid receptor	Ki	=	1.57	nM	8.8	Binding affinity towards opioid Delta receptor using [3H]DADLE as radioligand	10571174
Delta-type opioid receptor	Ki	=	1.57	nM	8.8	Compound was evaluated for binding affinity towards Opioid receptor delta 1 by d...	10866400
Delta-type opioid receptor	Ki	=	1.7	nM	8.77	Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain me...	11425550

Literature References

PubMed	DOI	Target Context	# Activities
25901762	10.1021/acs.jmedchem.5b00007	Delta-type opioid receptor	8
19734910	10.1038/nchembio.215	Plasmodium falciparum	7
24900842	10.1021/ml400491k	Mu-type opioid receptor	5
11300879	10.1021/jm000427g	Mu-type opioid receptor	5
10612597	10.1016/s0960-894x(99)00613-7	Mu-type opioid receptor	5
24900842	10.1021/ml400491k	Kappa-type opioid receptor	5
10571174	10.1016/s0960-894x(99)00525-9	Mu-type opioid receptor	5
9057856	10.1021/jm960319n	Delta-type opioid receptor	5
24900842	10.1021/ml400491k	Delta-type opioid receptor	4
14998329	10.1021/jm030311v	Mu-type opioid receptor	4
16942039	10.1021/jm060278n	Delta-type opioid receptor	4
19646882	10.1016/j.bmc.2009.07.007	Delta-type opioid receptor	4
24090913	10.1016/j.ejmech.2013.09.014	Delta-type opioid receptor	4
11300879	10.1021/jm000427g	Kappa-type opioid receptor	3
10612597	10.1016/s0960-894x(99)00613-7	Delta-type opioid receptor	3
19282177	10.1016/j.bmcl.2009.02.078	Delta-type opioid receptor	3
10340623	10.1016/s0960-894x(99)00174-2	Mus musculus	3
19800791	10.1016/j.bmcl.2009.09.072	Delta-type opioid receptor	3
14998329	10.1021/jm030311v	Kappa-type opioid receptor	3
10571174	10.1016/s0960-894x(99)00525-9	Kappa-type opioid receptor	3

Data from ChEMBL 36 via Core Engine