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Compound Detail

CHEMBL217406

NEUROKININ A
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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](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217406
Name NEUROKININ A
Phase Preclinical
Structure Type BOTH
InChI Key HEAUFJZALFKPBA-JPQUDPSNSA-N
10
Targets
19
Activities
3
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

1133.3
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H80N14O14S
MW 1133.34

Activity Summary

EC50 8 meas. best 9.26
IC50 7 meas. best 9.0
Ki 4 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-K receptor
CHEMBL4554
 EC50 9.26 8.4067 0.6 3
Substance-K receptor
CHEMBL2327
 Ki 9.15 9.035 0.7 2
Substance-K receptor
CHEMBL2304405
 IC50 9.0 9.0 1.0 1
Substance-K receptor
CHEMBL2327
 IC50 8.77 8.44 1.7 2
Substance-P receptor
CHEMBL3942
 IC50 8.46 8.46 3.5 1
CHO
CHEMBL613853
 EC50 8.1 7.005 8.0 2
Substance-P receptor
CHEMBL3942
 EC50 7.86 7.86 13.7 1
Substance-P receptor
CHEMBL4027
 IC50 7.51 7.505 31.0 2
Neuromedin-K receptor
CHEMBL4429
 IC50 7.35 7.35 45.0 1
Neuromedin-K receptor
CHEMBL4429
 EC50 7.28 7.28 53.0 1
Neuromedin-K receptor
CHEMBL3154
 EC50 6.25 6.25 563.0 1
Substance-P receptor
CHEMBL249
 Ki 6.2 6.2 630.0 1
Substance-K receptor
CHEMBL2647
 Ki 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-K receptor EC50 = 0.55 nM 9.26 Allosteric modulation of rat NK2 receptor expressed in HEK293 cells assessed as ... 19746979
Substance-K receptor Ki = 0.71 nM 9.15 The compound was tested for competition binding with [3H]NKA against the CHO cel... 10425111
Substance-K receptor IC50 = 1.0 nM 9.0 Competitive inhibition of [125I]NKA binding to hamster urinary bladder Tachykini... 1331450
Substance-K receptor Ki = 1.202 nM 8.92 Displacement of [3H]GR100679 from NK2 receptor (unknown origin) expressed in CHO... 24983484
Substance-K receptor EC50 = 1.7 nM 8.77 In vitro agonistic activity against tachykinin receptor 2 of rat colon musculari... 1331460
Substance-K receptor IC50 = 1.698 nM 8.77 Inhibitory activity against human Tachykinin receptor 2 10425111
Substance-P receptor IC50 = 3.5 nM 8.46 Binding affinity towards Tachykinin receptor 1 binding in guinea pig cerebral co... -
Substance-K receptor IC50 = 7.7 nM 8.11 Tested for the binding affinity to human NK2 receptor expressed in Sf-9 insect l... -
CHO EC50 = 8.0 nM 8.1 Compound was evaluated for the inhibition of IPs hydrolysis on intact CHO cells ... 9871768
Substance-P receptor EC50 = 13.7 nM 7.86 In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum lo... 1331460
Substance-P receptor IC50 = 31.0 nM 7.51 Binding affinity towards Tachykinin receptor 1 in rat cerebral cortex membranes ... -
Substance-P receptor IC50 = 32.0 nM 7.5 Tested for inhibition of tachykinin 1 (NK1) receptor in rat brain synaptosomal m... -
Neuromedin-K receptor IC50 = 45.0 nM 7.35 Compound was evaluated for its ability to displace [3H]NKB binding in hNK3 recep... 9871763
Neuromedin-K receptor EC50 = 53.0 nM 7.28 Compound was evaluated for concentration-dependent and oscillatory increase in [... 9871763
Substance-K receptor EC50 = 64.8 nM 7.19 Allosteric modulation of rat NK2 receptor expressed in HEK293 cells assessed as ... 19746979
Neuromedin-K receptor EC50 = 563.0 nM 6.25 In vitro agonistic activity against tachykinin receptor 3 of everted rat protal ... 1331460
Substance-P receptor Ki = 630.0 nM 6.2 Compound was evaluated for affinity towards human tachykinin NK-1 receptor expre... 9871768
CHO EC50 = 1240.0 nM 5.91 Compound was evaluated for the inhibition of cAMP formation on intact CHO cells ... 9871768
Substance-K receptor Ki = 3700.0 nM 5.43 Evaluated for the binding affinity against NK2 receptor 7693945

Literature References

PubMed DOI Target Context # Activities
12139452 10.1021/jm011127h Substance-K receptor 22
- 10.1016/S0960-894X(01)81197-5 Substance-P receptor 3
2459385 10.1021/jm00118a007 Mus musculus 3
19746979 10.1021/jm900671k Substance-K receptor 2
9871768 10.1016/s0960-894x(98)00219-4 CHO 2
2433445 10.1021/jm00157a029 Cavia porcellus 2
2433445 10.1021/jm00157a029 Rattus norvegicus 2
9871763 10.1016/s0960-894x(98)00215-7 Neuromedin-K receptor 2
10425111 10.1021/jm9807151 Substance-K receptor 2
1331450 10.1021/jm00099a024 Substance-K receptor 1
24983484 10.1021/jm401823z Substance-K receptor 1
- 10.1016/S0960-894X(97)00088-7 Substance-K receptor 1
- 10.1016/S0960-894X(01)80229-8 Substance-P receptor 1
1331460 10.1021/jm00100a027 Substance-P receptor 1
2433445 10.1021/jm00157a029 Cricetinae gen. sp. 1
7693945 10.1021/jm00073a022 Substance-K receptor 1
9871768 10.1016/s0960-894x(98)00219-4 Substance-P receptor 1
1331460 10.1021/jm00100a027 Neuromedin-K receptor 1
1331460 10.1021/jm00100a027 Substance-K receptor 1

Data from ChEMBL 36 via Core Engine