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Compound Detail

CHEMBL437797

NEUROKININ B
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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL437797
Name NEUROKININ B
Phase Preclinical
Structure Type BOTH
InChI Key NHXYSAFTNPANFK-HDMCBQFHSA-N
12
Targets
26
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

1210.5
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C55H79N13O14S2
MW 1210.45

Activity Summary

IC50 15 meas. best 8.7
EC50 7 meas. best 8.82
Ki 4 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-K receptor
CHEMBL4429
 Ki 9.1 9.1 0.8 1
Cavia porcellus
CHEMBL369
 EC50 8.82 8.82 1.5 1
Neuromedin-K receptor
CHEMBL3799
 IC50 8.7 8.35 2.0 2
Neuromedin-K receptor
CHEMBL4429
 IC50 8.52 7.93 3.0 5
Substance-K receptor
CHEMBL2304405
 IC50 8.44 8.095 3.6 2
Neuromedin-K receptor
CHEMBL4429
 EC50 8.22 8.22 6.0 1
Neuromedin-K receptor
CHEMBL3154
 EC50 8.2 8.2 6.3 1
Rattus norvegicus
CHEMBL376
 EC50 8.19 8.19 6.5 1
Substance-P receptor
CHEMBL3942
 IC50 7.89 7.89 13.0 1
Substance-K receptor
CHEMBL2327
 Ki 7.8 7.59 15.8 2
Substance-K receptor
CHEMBL4554
 EC50 7.57 7.57 27.0 1
Cricetinae gen. sp.
CHEMBL612361
 EC50 7.3 7.3 50.0 1
Substance-P receptor
CHEMBL3942
 EC50 7.17 7.17 68.0 1
Substance-P receptor
CHEMBL4027
 IC50 7.16 6.61 69.0 2
Substance-P receptor
CHEMBL249
 IC50 7.01 7.01 97.5 2
Substance-K receptor
CHEMBL2327
 IC50 6.99 6.99 102.3 1
Substance-P receptor
CHEMBL249
 Ki 6.3 6.3 501.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-K receptor Ki = 0.7943 nM 9.1 Displacement of [125I][MePhe7]NKB from human NK3R expressed in CHO cell membrane... 25738882
Cavia porcellus EC50 = 1.5 nM 8.82 Compound was evaluated for effective dose against guinea pig ileum 2433445
Neuromedin-K receptor IC50 = 2.0 nM 8.7 Inhibitory activity against Tachykinin receptor 3 in guinea pig cortical membran... 8648606
Neuromedin-K receptor IC50 = 3.0 nM 8.52 Compound was evaluated for its ability to displace [3H]NKB binding in hNK3 recep... 9871763
Substance-K receptor IC50 = 3.6 nM 8.44 Inhibitory activity against Tachykinin receptor 2 in membranes prepared from ham... 8648606
Neuromedin-K receptor EC50 = 6.0 nM 8.22 Compound was evaluated for concentration-dependent and oscillatory increase in [... 9871763
Neuromedin-K receptor EC50 = 6.3 nM 8.2 In vitro agonistic activity against tachykinin receptor 3 of everted rat protal ... 1331460
Rattus norvegicus EC50 = 6.5 nM 8.19 Compound was evaluated for effective dose against rat duodenum 2433445
Neuromedin-K receptor IC50 = 9.7 nM 8.01 Inhibitory activity against cloned human Tachykinin receptor 3 in CHO cells labe... 8648606
Neuromedin-K receptor IC50 = 10.0 nM 8.0 Displacement of [125I][MePhe]-NKB from human NK3 receptor expressed in CHO cells -
Neuromedin-K receptor IC50 = 10.0 nM 8.0 Binding affinity towards human Tachykinin receptor 3 stably expressed in CHO cel... -
Neuromedin-K receptor IC50 = 10.0 nM 8.0 Inhibitory activity against binding of [125I][MePhe7]-NKB SP to tachykinin NK-3 ... -
Substance-P receptor IC50 = 13.0 nM 7.89 Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral co... -
Substance-K receptor Ki = 15.85 nM 7.8 Displacement of [125I]NKA from human NK2R expressed in CHO cell membranes after ... 25738882
Substance-K receptor IC50 = 18.0 nM 7.75 Competitive inhibition of [125I]NKA binding to hamster urinary bladder Tachykini... 1331450
Substance-K receptor EC50 = 27.0 nM 7.57 In vitro agonistic activity against tachykinin receptor 2 of rat colon musculari... 1331460
Substance-K receptor Ki = 42.2 nM 7.38 The compound was tested for competition binding with [3H]NKA against the CHO cel... 10425111
Cricetinae gen. sp. EC50 = 50.0 nM 7.3 Compound was evaluated for effective dose against hamster bladder 2433445
Substance-P receptor EC50 = 68.0 nM 7.17 In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum lo... 1331460
Substance-P receptor IC50 = 69.0 nM 7.16 Binding affinity towards Tachykinin receptor 1 in rat cerebral cortex membranes ... -

Literature References

PubMed DOI Target Context # Activities
2433445 10.1021/jm00157a029 Cavia porcellus 3
2433445 10.1021/jm00157a029 Rattus norvegicus 3
- 10.1016/S0960-894X(01)81197-5 Substance-P receptor 3
25738882 10.1021/jm5017413 Neuromedin-K receptor 2
8648606 10.1021/jm950892r Neuromedin-K receptor 2
2433445 10.1021/jm00157a029 Cricetinae gen. sp. 2
9871763 10.1016/s0960-894x(98)00215-7 Neuromedin-K receptor 2
10425111 10.1021/jm9807151 Substance-K receptor 2
- 10.1016/0960-894X(95)00582-E Neuromedin-K receptor 1
25738882 10.1021/jm5017413 Substance-K receptor 1
23473945 10.1016/j.bmc.2013.01.036 Neuromedin-K receptor 1
- 10.1016/S0960-894X(00)80360-1 Neuromedin-K receptor 1
- 10.1016/0960-894X(95)00313-I Neuromedin-K receptor 1
- 10.1016/S0960-894X(01)80229-8 Substance-P receptor 1
1331450 10.1021/jm00099a024 Substance-K receptor 1
8648606 10.1021/jm950892r Substance-P receptor 1
- 10.1016/0960-894X(95)00582-E Substance-P receptor 1
1331460 10.1021/jm00100a027 Neuromedin-K receptor 1
1331460 10.1021/jm00100a027 Substance-K receptor 1
1331460 10.1021/jm00100a027 Substance-P receptor 1

Data from ChEMBL 36 via Core Engine