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Compound Detail

CHEMBL3609621

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3609621
Phase Preclinical
Structure Type MOL
InChI Key HVVQYXZAJOSRJZ-FNFCYJGBSA-N
6
Targets
8
Activities
3
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

691.7
MW (Da)
4.95
ALogP
5
HBA
6
HBD
149.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H35F6N5O4
MW 691.67
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -0.30

Activity Summary

Ki 4 meas. best 9.07
EC50 2 meas. best 8.28
IC50 2 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 Ki 9.07 9.07 0.8 1
Mu-type opioid receptor
CHEMBL270
 Ki 8.62 8.62 2.4 1
Mu-type opioid receptor
CHEMBL270
 EC50 8.28 8.28 5.2 1
Delta-type opioid receptor
CHEMBL236
 EC50 7.62 7.62 24.0 1
Delta-type opioid receptor
CHEMBL3222
 IC50 7.39 7.39 41.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.19 7.19 64.0 1
Substance-P receptor
CHEMBL4027
 Ki 7.04 7.04 92.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 6.92 6.92 120.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 22.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Ki = 0.85 nM 9.07 Displacement of [3H]-substance P from human NK1 receptor transfected in CHO cell... 26212775
Mu-type opioid receptor Ki = 2.4 nM 8.62 Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cel... 26212775
Mu-type opioid receptor EC50 = 5.2 nM 8.28 Agonist activity at rat mu opioid receptor transfected in HN9.10 cells by [35S]G... 26212775
Delta-type opioid receptor EC50 = 24.0 nM 7.62 Agonist activity at human delta opioid receptor transfected in HN9.10 cells by [... 26212775
Delta-type opioid receptor IC50 = 41.0 nM 7.39 Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... 26212775
Delta-type opioid receptor Ki = 64.0 nM 7.19 Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.1... 26212775
Substance-P receptor Ki = 92.0 nM 7.04 Displacement of [3H]-substance P from rat NK1 receptor transfected in CHO cells 26212775
Mu-type opioid receptor IC50 = 120.0 nM 6.92 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