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Compound Detail

CHEMBL2419543

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C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=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 CHEMBL2419543
Phase Preclinical
Structure Type BOTH
InChI Key NTYJRAGMLUHRNV-DZGOFYRVSA-N
6
Targets
8
Activities
3
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

966.0
MW (Da)
4.59
ALogP
9
HBA
7
HBD
225.1
PSA (Ų)
0.05
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C48H49F6N7O8
MW 965.95
Aromatic Rings 5
Heavy Atoms 69
NP-Likeness -0.38

Activity Summary

Ki 4 meas. best 10.01
EC50 2 meas. best 7.43
IC50 2 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 Ki 10.01 10.01 0.1 1
Substance-P receptor
CHEMBL4027
 Ki 8.8 8.8 1.6 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.24 8.24 5.7 1
Mu-type opioid receptor
CHEMBL270
 Ki 7.82 7.82 15.0 1
Mu-type opioid receptor
CHEMBL270
 EC50 7.43 7.43 37.0 1
Delta-type opioid receptor
CHEMBL236
 EC50 7.12 7.12 76.0 1
Delta-type opioid receptor
CHEMBL3222
 IC50 7.07 7.07 85.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 6.58 6.58 260.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 1.8 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Ki = 0.097 nM 10.01 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells 23899615
Substance-P receptor Ki = 1.6 nM 8.8 Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cells 23899615
Delta-type opioid receptor Ki = 5.7 nM 8.24 Displacement of [3H]DPDPE from human DOR expressed in HN9.10 cell membranes 23899615
Mu-type opioid receptor Ki = 15.0 nM 7.82 Displacement of [3H]DPDPE from rat MOR expressed in HN9.10 cell membranes 23899615
Mu-type opioid receptor EC50 = 37.0 nM 7.43 Agonist activity at rat MOR expressed in HN9.10 cell membranes by [35S]GTPgammaS... 23899615
Delta-type opioid receptor EC50 = 76.0 nM 7.12 Agonist activity at human DOR expressed in HN9.10 cell membranes by [35S]GTPgamm... 23899615
Delta-type opioid receptor IC50 = 85.0 nM 7.07 Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... 23899615
Mu-type opioid receptor IC50 = 260.0 nM 6.58 Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... 23899615

Literature References

PubMed DOI Target Context # Activities
23899615 10.1016/j.bmcl.2013.06.065 Mu-type opioid receptor 4
23899615 10.1016/j.bmcl.2013.06.065 Delta-type opioid receptor 4
23899615 10.1016/j.bmcl.2013.06.065 Substance-P receptor 3
23899615 10.1016/j.bmcl.2013.06.065 Unchecked 2

Data from ChEMBL 36 via Core Engine