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Compound Detail

CHEMBL3608939

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C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCC(=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 CHEMBL3608939
Phase Preclinical
Structure Type BOTH
InChI Key NKULLHQHASCPKR-CDYHHZRJSA-N
5
Targets
8
Activities
3
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

943.9
MW (Da)
3.86
ALogP
9
HBA
8
HBD
233.8
PSA (Ų)
0.04
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H44F7N7O8
MW 943.87
Aromatic Rings 5
Heavy Atoms 67
NP-Likeness -0.37

Activity Summary

Ki 4 meas. best 10.38
EC50 2 meas. best 8.47
IC50 2 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL4027
 Ki 10.38 10.38 0.0 1
Mu-type opioid receptor
CHEMBL270
 Ki 10.3 10.3 0.1 1
Delta-type opioid receptor
CHEMBL236
 EC50 8.47 8.47 3.4 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.35 8.35 4.5 1
Mu-type opioid receptor
CHEMBL270
 EC50 8.26 8.26 5.5 1
Delta-type opioid receptor
CHEMBL3222
 IC50 8.02 8.02 9.5 1
Mu-type opioid receptor
CHEMBL4354
 IC50 7.22 7.22 60.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 10.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Ki = 0.042 nM 10.38 Displacement of [3H]-substance P from rat NK1 receptor transfected in CHO cells 26212775
Mu-type opioid receptor Ki = 0.05 nM 10.3 Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cel... 26212775
Delta-type opioid receptor EC50 = 3.4 nM 8.47 Agonist activity at human delta opioid receptor transfected in HN9.10 cells by [... 26212775
Delta-type opioid receptor Ki = 4.5 nM 8.35 Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.1... 26212775
Mu-type opioid receptor EC50 = 5.5 nM 8.26 Agonist activity at rat mu opioid receptor transfected in HN9.10 cells by [35S]G... 26212775
Delta-type opioid receptor IC50 = 9.5 nM 8.02 Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... 26212775
Mu-type opioid receptor IC50 = 60.0 nM 7.22 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