Compound Detail

CHEMBL407196

NEUROTENSIN

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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL407196
Name	NEUROTENSIN
Phase	Preclinical
Structure Type	BOTH
InChI Key	PCJGZPGTCUMMOT-ISULXFBGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1673.0

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C78H121N21O20
MW	1672.95

Activity Summary

IC50 18 meas. best 9.8

Ki 16 meas. best 9.77

EC50 8 meas. best 10.4

Kd 4 meas. best 9.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neurotensin receptor type 1 CHEMBL3027	EC50	10.4	10.4	0.0	1
Neurotensin receptor type 1 CHEMBL4123	IC50	9.8	9.1954	0.2	13
Neurotensin receptor type 1 CHEMBL3570	Ki	9.77	9.77	0.2	1
Neurotensin receptor type 1 CHEMBL4123	EC50	9.64	8.47	0.2	5
Neurotensin receptor type 1 CHEMBL4123	Ki	9.57	8.9714	0.3	7
Neurotensin receptor type 1 CHEMBL4123	Kd	9.4	9.3067	0.4	3
Neurotensin receptor type 2 CHEMBL2514	IC50	8.96	8.96	1.1	1
Neurotensin receptor type 1 CHEMBL3027	Ki	8.96	8.865	1.1	2
Unchecked CHEMBL612545	Kd	8.92	8.92	1.2	1
Neurotensin receptor type 1 CHEMBL3570	EC50	8.7	8.7	2.0	1
Neurotensin receptor type 2 CHEMBL2514	Ki	8.39	8.3367	4.1	3
Neurotensin receptor type 2 CHEMBL5106	IC50	7.73	7.35	18.5	3
Neurotensin receptor type 2 CHEMBL5106	Ki	7.72	7.65	18.9	3
Neurotensin receptor type 2 CHEMBL2514	EC50	6.96	6.96	110.0	1
Sortilin CHEMBL3091	IC50	6.44	6.44	360.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neurotensin receptor type 1	EC50	=	0.04	nM	10.4	Agonist activity at rat NTS1 stably expressed in CHOK1 cells assessed as inducti...	24856674
Neurotensin receptor type 1	IC50	=	0.16	nM	9.8	Inhibition of human NTR1	36096342
Neurotensin receptor type 1	Ki	=	0.17	nM	9.77	Concentration producing half maximal inhibition of specific binding of [125I]-Ty...	-
Neurotensin receptor type 1	IC50	=	0.2	nM	9.7	Binding affinity towards neurotensin receptor in membranes prepared from HT-29 c...	12852770
Neurotensin receptor type 1	EC50	=	0.23	nM	9.64	Agonist activity at NTR1 expressed in CHOK1 cells by calcium mobilization assay	19195889
Neurotensin receptor type 1	IC50	=	0.24	nM	9.62	Binding affinity to NTS1 receptor (unknown origin) by radioligand displacement a...	23582449
Neurotensin receptor type 1	Ki	=	0.27	nM	9.57	Binding affinity to human NTS1 receptor by radioligand displacement assay	23466604
Neurotensin receptor type 1	Ki	=	0.29	nM	9.54	Binding affinity to NTS1 (unknown origin) assessed as inhibition constant	28849908
Neurotensin receptor type 1	IC50	=	0.33	nM	9.48	Binding affinity to human NTS1 receptor by radioligand displacement assay	23466604
Neurotensin receptor type 1	Kd	=	0.4	nM	9.4	Binding affinity to human NTS1R assessed as dissociation constant	37094450
Neurotensin receptor type 1	IC50	=	0.46	nM	9.34	Displacement of [125I]Tyr3-NT from human NTS1R expressed in WiDr cells	16854083
Neurotensin receptor type 1	IC50	=	0.49	nM	9.31	Displacement of [125I]Tyr3-neurotensin from human recombinant NT1 receptor expre...	26988801
Neurotensin receptor type 1	IC50	=	0.49	nM	9.31	Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 receptor expr...	27876250
Neurotensin receptor type 1	IC50	=	0.5	nM	9.3	Inhibition of NTS1 (unknown origin)	28849908
Neurotensin receptor type 1	Kd	=	0.51	nM	9.29	Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells	24160350
Neurotensin receptor type 1	Kd	=	0.59	nM	9.23	Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells	21446649
Neurotensin receptor type 1	IC50	=	0.62	nM	9.21	Displacement of [125I]Tyr3-NT from human NTS1R expressed in HT29 cells	16854083
Neurotensin receptor type 2	IC50	=	1.1	nM	8.96	Inhibition of human NTR2	36096342
Neurotensin receptor type 1	Ki	=	1.1	nM	8.96	Displacement of [125I]neurotensin from rat NTS1 receptor expressed in CHO-K1 cel...	25157640
Unchecked	Kd	=	1.2	nM	8.92	Displacement of [3H]neurotensin from pig NTR1	18276136

Literature References

PubMed	DOI	Target Context	# Activities
19290594	10.1021/jm801072v	Neurotensin receptor type 1	5
25157640	10.1021/jm500857r	Neurotensin receptor type 2	3
24856674	10.1021/jm5003843	Neurotensin receptor type 2	3
18849166	10.1016/j.bmcl.2008.09.075	Neurotensin receptor type 1	3
25499438	10.1016/j.bmcl.2014.11.047	Neurotensin receptor type 2	3
7265123	10.1021/jm00136a004	Unchecked	3
16854083	10.1021/jm060415g	Neurotensin receptor type 1	2
19195889	10.1016/j.bmcl.2009.01.024	Neurotensin receptor type 1	2
18983139	10.1021/jm8007618	Neurotensin receptor type 1	2
21446649	10.1021/jm200006c	Neurotensin receptor type 1	2
21446649	10.1021/jm200006c	Neurotensin receptor type 2	2
28849908	10.1021/acschembio.7b00481	Neurotensin receptor type 1	2
23466604	10.1016/j.ejmech.2013.01.044	Neurotensin receptor type 1	2
24856674	10.1021/jm5003843	Neurotensin receptor type 1	2
18276136	10.1016/j.bmcl.2008.01.110	Unchecked	1
18276136	10.1016/j.bmcl.2008.01.110	Neurotensin receptor type 1	1
18321036	10.1021/jm700925k	Neurotensin receptor type 2	1
18809332	10.1016/j.bmc.2008.08.051	Neurotensin receptor type 1	1
18588282	10.1021/jm701575k	Neurotensin receptor type 1	1
21446649	10.1021/jm200006c	Unchecked	1

Data from ChEMBL 36 via Core Engine