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Compound Detail

CHEMBL3609620

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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)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3609620
Phase Preclinical
Structure Type MOL
InChI Key ZGKMSCDQIDVSIK-FNFCYJGBSA-N
5
Targets
7
Activities
3
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

692.7
MW (Da)
5.37
ALogP
6
HBA
5
HBD
146.5
PSA (Ų)
0.11
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 C34H34F6N4O5
MW 692.66
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -0.17

Activity Summary

Ki 4 meas. best 10.8
EC50 2 meas. best 8.8
IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 Ki 10.8 10.8 0.0 1
Substance-P receptor
CHEMBL4027
 Ki 9.55 9.55 0.3 1
Mu-type opioid receptor
CHEMBL270
 Ki 9.52 9.52 0.3 1
Delta-type opioid receptor
CHEMBL236
 Ki 9.1 9.1 0.8 1
Mu-type opioid receptor
CHEMBL270
 EC50 8.8 8.8 1.6 1
Delta-type opioid receptor
CHEMBL236
 EC50 7.92 7.92 12.0 1
Delta-type opioid receptor
CHEMBL3222
 IC50 6.4 6.4 400.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 110.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Ki = 0.016 nM 10.8 Displacement of [3H]-substance P from human NK1 receptor transfected in CHO cell... 26212775
Substance-P receptor Ki = 0.28 nM 9.55 Displacement of [3H]-substance P from rat NK1 receptor transfected in CHO cells 26212775
Mu-type opioid receptor Ki = 0.3 nM 9.52 Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cel... 26212775
Delta-type opioid receptor Ki = 0.8 nM 9.1 Displacement of [3H]-DPDPE from human delta opioid receptor transfected in HN9.1... 26212775
Mu-type opioid receptor EC50 = 1.6 nM 8.8 Agonist activity at rat mu opioid receptor transfected in HN9.10 cells by [35S]G... 26212775
Delta-type opioid receptor EC50 = 12.0 nM 7.92 Agonist activity at human delta opioid receptor transfected in HN9.10 cells by [... 26212775
Delta-type opioid receptor IC50 = 400.0 nM 6.4 Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... 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