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Compound Detail

CHEMBL106124

SENKTIDE
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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL106124
Name SENKTIDE
Phase Preclinical
Structure Type MOL
InChI Key HMHYXLVEFVGOPM-QKUYTOGTSA-N
5
Targets
21
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

842.0
MW (Da)
-0.02
ALogP
10
HBA
8
HBD
283.5
PSA (Ų)
0.06
QED
2
Ro5 Violations
26
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H55N7O11S
MW 841.99
Aromatic Rings 2
Heavy Atoms 59
NP-Likeness -0.13

Activity Summary

EC50 12 meas. best 10.72
IC50 8 meas. best 9.0
Ki 1 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 10.72 8.58 0.0 4
Neuromedin-K receptor
CHEMBL3154
 EC50 10.64 9.2767 0.0 3
Neuromedin-K receptor
CHEMBL4429
 IC50 9.0 7.8017 1.0 6
Neuromedin-K receptor
CHEMBL4429
 EC50 8.52 8.21 3.0 3
Neuromedin-K receptor
CHEMBL4429
 Ki 8.5 8.5 3.2 1
Neuromedin-K receptor
CHEMBL3154
 IC50 7.96 7.96 11.0 1
Neuromedin-K receptor
CHEMBL3799
 IC50 7.92 7.92 12.0 1
Substance-P receptor
CHEMBL3942
 EC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 0.019 nM 10.72 Agonist activity at goat NK3 receptor expressed in CHO cells assessed as calcium... -
Neuromedin-K receptor EC50 = 0.023 nM 10.64 Agonist activity at rat NK3 receptor expressed in CHO cells assessed as calcium ... -
Neuromedin-K receptor EC50 = 0.5 nM 9.3 Effective concentration to activate Tachykinin receptor 3 in rat portal vein (RP... 8759639
Unchecked EC50 = 0.61 nM 9.21 Agonist activity at cattle NK3 receptor expressed in CHO cells assessed as calci... -
Neuromedin-K receptor IC50 = 1.0 nM 9.0 Compound was evaluated for its ability to displace [3H]NKB binding in hNK3 recep... 9871763
Neuromedin-K receptor EC50 = 3.0 nM 8.52 Activity at human NK3 receptor expressed in CHO cells assessed as increase in in... 16950617
Neuromedin-K receptor Ki = 3.162 nM 8.5 Displacement of [125I][MePhe7]NKB from human NK3R expressed in CHO cell membrane... 25738882
Neuromedin-K receptor EC50 = 7.0 nM 8.15 Compound was evaluated for concentration-dependent and oscillatory increase in [... 9871763
Neuromedin-K receptor EC50 = 11.0 nM 7.96 Agonist activity at human NK3R expressed in CHO cells assessed as potentiation o... 25247671
Neuromedin-K receptor IC50 = 11.0 nM 7.96 Inhibitory activity against cloned human Tachykinin receptor 3 in CHO cells labe... 8648606
Unchecked EC50 = 12.0 nM 7.92 Agonist activity at goat NK3R 25247671
Neuromedin-K receptor IC50 = 12.0 nM 7.92 Inhibitory activity against Tachykinin receptor 3 in guinea pig cortical membran... 8648606
Neuromedin-K receptor EC50 = 13.0 nM 7.89 Agonist activity at rat NK3R 25247671
Neuromedin-K receptor IC50 = 21.0 nM 7.68 Binding affinity towards human Tachykinin receptor 3 stably expressed in CHO cel... -
Neuromedin-K receptor IC50 = 21.0 nM 7.68 Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells -
Neuromedin-K receptor IC50 = 22.0 nM 7.66 Inhibitory activity against Tachykinin receptor 3 in rat cortical membranes labe... 8648606
Neuromedin-K receptor IC50 = 29.0 nM 7.54 Displacement of ([125I]His3-MePhe7)-NKB from NK3 receptor (unknown origin) expre... -
Neuromedin-K receptor IC50 = 56.0 nM 7.25 Displacement of [125I]His3, MePhe7 from human NK3R expressed in CHO cell membran... 25247671
Unchecked EC50 = 340.0 nM 6.47 Agonist activity at cattle NK3R 25247671
Substance-P receptor EC50 = 35000.0 nM 4.46 Effective concentration to activate Tachykinin receptor 1 in guinea pig ileum(GP... 8759639

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058564 HEK-293T 7
- 10.6019/CHEMBL5058564 Fibroblast 6
- 10.1039/C4MD00514G Unchecked 4
25247671 10.1021/jm500771w Unchecked 3
- 10.1039/C4MD00514G Neuromedin-K receptor 3
25247671 10.1021/jm500771w Neprilysin 3
25247671 10.1021/jm500771w ADMET 3
25247671 10.1021/jm500771w Neuromedin-K receptor 3
- 10.6019/CHEMBL5058564 U2OS 3
8648606 10.1021/jm950892r Neuromedin-K receptor 3
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
25247671 10.1021/jm500771w Serum 2
9871763 10.1016/s0960-894x(98)00215-7 Neuromedin-K receptor 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
25738882 10.1021/jm5017413 Neuromedin-K receptor 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2

Data from ChEMBL 36 via Core Engine