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Compound Detail

CHEMBL3609616

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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)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 CHEMBL3609616
Phase Preclinical
Structure Type BOTH
InChI Key IQGTUPXJLRMAOA-OHQNULFHSA-N
6
Targets
8
Activities
3
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

868.8
MW (Da)
4.60
ALogP
8
HBA
7
HBD
204.7
PSA (Ų)
0.05
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H42F6N6O7
MW 868.83
Aromatic Rings 5
Heavy Atoms 62
NP-Likeness -0.27

Activity Summary

Ki 4 meas. best 9.92
EC50 2 meas. best 7.0
IC50 2 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 Ki 9.92 9.92 0.1 1
Substance-P receptor
CHEMBL4027
 Ki 9.82 9.82 0.1 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.46 7.46 35.0 1
Mu-type opioid receptor
CHEMBL270
 Ki 7.43 7.43 37.0 1
Delta-type opioid receptor
CHEMBL3222
 IC50 7.37 7.37 43.0 1
Mu-type opioid receptor
CHEMBL270
 EC50 7.0 7.0 100.0 1
Delta-type opioid receptor
CHEMBL236
 EC50 6.82 6.82 150.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 6.28 6.28 520.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 38.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Ki = 0.12 nM 9.92 Displacement of [3H]-substance P from human NK1 receptor transfected in CHO cell... 26212775
Substance-P receptor Ki = 0.15 nM 9.82 Displacement of [3H]-substance P from rat NK1 receptor transfected in CHO cells 26212775
Delta-type opioid receptor Ki = 35.0 nM 7.46 Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.1... 26212775
Mu-type opioid receptor Ki = 37.0 nM 7.43 Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cel... 26212775
Delta-type opioid receptor IC50 = 43.0 nM 7.37 Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... 26212775
Mu-type opioid receptor EC50 = 100.0 nM 7.0 Agonist activity at rat mu opioid receptor transfected in HN9.10 cells by [35S]G... 26212775
Delta-type opioid receptor EC50 = 150.0 nM 6.82 Agonist activity at human delta opioid receptor transfected in HN9.10 cells by [... 26212775
Mu-type opioid receptor IC50 = 520.0 nM 6.28 Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... 26212775

Literature References

PubMed DOI Target Context # Activities
26212775 10.1016/j.bmcl.2015.06.030 Mu-type opioid receptor 4
26212775 10.1016/j.bmcl.2015.06.030 Delta-type opioid receptor 4
26212775 10.1016/j.bmcl.2015.06.030 Substance-P receptor 3
26212775 10.1016/j.bmcl.2015.06.030 Unchecked 2

Data from ChEMBL 36 via Core Engine