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Compound Detail

CHEMBL389652

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CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389652
Phase Preclinical
Structure Type BOTH
InChI Key TWBCIHKYFTWYCV-WXYSSXJFSA-N
6
Targets
27
Activities
3
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

1210.3
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C59H69F6N9O10S
MW 1210.31

Activity Summary

IC50 11 meas. best 9.9
Ki 9 meas. best 10.09
EC50 7 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 Ki 10.09 9.9033 0.1 3
Substance-P receptor
CHEMBL249
 IC50 9.9 9.46 0.1 2
Substance-P receptor
CHEMBL4027
 Ki 9.54 9.54 0.3 2
Substance-P receptor
CHEMBL4027
 IC50 9.0 9.0 1.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.55 8.55 2.8 2
Delta-type opioid receptor
CHEMBL236
 EC50 8.54 8.53 2.9 4
Delta-type opioid receptor
CHEMBL236
 IC50 8.22 8.21 6.0 2
Delta-type opioid receptor
CHEMBL3222
 IC50 7.66 7.66 22.0 2
Mu-type opioid receptor
CHEMBL270
 EC50 7.5 7.5 31.6 3
Mu-type opioid receptor
CHEMBL270
 Ki 7.44 7.44 36.0 2
Mu-type opioid receptor
CHEMBL270
 IC50 7.11 7.105 77.6 2
Mu-type opioid receptor
CHEMBL4354
 IC50 6.44 6.44 360.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ke 25.0 nM Cavia porcellus
Ke 25.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Ki = 0.082 nM 10.09 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells 23899615
Substance-P receptor Ki = 0.084 nM 10.08 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell me... 18821747
Substance-P receptor IC50 = 0.1259 nM 9.9 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell me... 18821747
Substance-P receptor Ki = 0.29 nM 9.54 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells 17516639
Substance-P receptor Ki = 0.29 nM 9.54 Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell memb... 18821747
Substance-P receptor Ki = 0.29 nM 9.54 Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells 23899615
Substance-P receptor IC50 = 0.955 nM 9.02 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells 17516639
Substance-P receptor IC50 = 1.0 nM 9.0 Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell memb... 18821747
Delta-type opioid receptor Ki = 2.8 nM 8.55 Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 c... 17516639
Delta-type opioid receptor Ki = 2.8 nM 8.55 Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... 18821747
Delta-type opioid receptor EC50 = 2.884 nM 8.54 Agonist activity at human delta opioid receptor expressed in HN9.10 cells assess... 17516639
Delta-type opioid receptor EC50 = 2.9 nM 8.54 Agonist activity at human delta opioid receptor expressed in mouse HN9.10 cells ... 18821747
Delta-type opioid receptor EC50 = 2.9 nM 8.54 Agonist activity at human delta opioid receptor expressed in HN9.10 cells assess... 17516639
Delta-type opioid receptor EC50 = 3.162 nM 8.5 Agonist activity at human delta opioid receptor expressed in mouse HN9.10 cells ... 18821747
Delta-type opioid receptor IC50 = 6.026 nM 8.22 Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 c... 17516639
Delta-type opioid receptor IC50 = 6.31 nM 8.2 Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... 18821747
Delta-type opioid receptor IC50 = 22.0 nM 7.66 Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as ... 18821747
Delta-type opioid receptor IC50 = 22.0 nM 7.66 Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as ... 17516639
Mu-type opioid receptor EC50 = 32.0 nM 7.5 Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells by [3... 18821747
Mu-type opioid receptor EC50 = 32.0 nM 7.5 Agonist activity at rat mu opioid receptor expressed in HN9.10 cells assessed by... 17516639

Literature References

PubMed DOI Target Context # Activities
17516639 10.1021/jm061369n Delta-type opioid receptor 6
17516639 10.1021/jm061369n Mu-type opioid receptor 6
18821747 10.1021/jm800389v Delta-type opioid receptor 6
18821747 10.1021/jm800389v Mu-type opioid receptor 6
18821747 10.1021/jm800389v Substance-P receptor 5
17516639 10.1021/jm061369n Substance-P receptor 4
17516639 10.1021/jm061369n Unchecked 3
18821747 10.1021/jm800389v No relevant target 2
18821747 10.1021/jm800389v Unchecked 2
23899615 10.1016/j.bmcl.2013.06.065 Substance-P receptor 2
23899615 10.1016/j.bmcl.2013.06.065 Unchecked 1

Data from ChEMBL 36 via Core Engine