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Compound Detail

CHEMBL3608938

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CCCCC(NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)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 CHEMBL3608938
Phase Preclinical
Structure Type MOL
InChI Key HNLXDBKQNYDVCI-WFKCRPRESA-N
6
Targets
8
Activities
3
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

982.0
MW (Da)
5.28
ALogP
9
HBA
8
HBD
233.8
PSA (Ų)
0.03
QED
3
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H53F6N7O8
MW 981.99
Aromatic Rings 5
Heavy Atoms 70
NP-Likeness -0.21

Activity Summary

Ki 4 meas. best 9.47
EC50 2 meas. best 9.42
IC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 Ki 9.47 9.47 0.3 1
Delta-type opioid receptor
CHEMBL236
 EC50 9.42 9.42 0.4 1
Substance-P receptor
CHEMBL4027
 Ki 9.24 9.24 0.6 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.8 8.8 1.6 1
Delta-type opioid receptor
CHEMBL3222
 IC50 8.22 8.22 6.0 1
Mu-type opioid receptor
CHEMBL270
 EC50 7.6 7.6 25.0 1
Mu-type opioid receptor
CHEMBL270
 Ki 7.48 7.48 33.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 5.96 5.96 1100.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 13.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Ki = 0.34 nM 9.47 Displacement of [3H]-substance P from human NK1 receptor transfected in CHO cell... 26212775
Delta-type opioid receptor EC50 = 0.38 nM 9.42 Agonist activity at human delta opioid receptor transfected in HN9.10 cells by [... 26212775
Substance-P receptor Ki = 0.58 nM 9.24 Displacement of [3H]-substance P from rat NK1 receptor transfected in CHO cells 26212775
Delta-type opioid receptor Ki = 1.6 nM 8.8 Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.1... 26212775
Delta-type opioid receptor IC50 = 6.0 nM 8.22 Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... 26212775
Mu-type opioid receptor EC50 = 25.0 nM 7.6 Agonist activity at rat mu opioid receptor transfected in HN9.10 cells by [35S]G... 26212775
Mu-type opioid receptor Ki = 33.0 nM 7.48 Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cel... 26212775
Mu-type opioid receptor IC50 = 1100.0 nM 5.96 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