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Compound Detail

CHEMBL1782140

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1782140
Phase Preclinical
Structure Type MOL
InChI Key ORYLQLGPWPORPN-VXNXHJTFSA-N
7
Targets
16
Activities
2
Assay Types
1
PK Parameters
19
Publications
0
Known Names

Molecular Properties

580.7
MW (Da)
-0.82
ALogP
7
HBA
8
HBD
229.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H40N8O5
MW 580.69
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 0.11

Activity Summary

Ki 10 meas. best 9.82
IC50 6 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.82 9.82 0.1 1
Mu-type opioid receptor
CHEMBL270
 Ki 9.82 9.82 0.1 3
Mu-type opioid receptor
CHEMBL4354
 IC50 9.49 9.49 0.3 3
Delta-type opioid receptor
CHEMBL3222
 IC50 9.38 9.38 0.4 3
Delta-type opioid receptor
CHEMBL236
 Ki 9.22 9.22 0.6 1
Delta-type opioid receptor
CHEMBL269
 Ki 9.22 9.22 0.6 3
Kappa-type opioid receptor
CHEMBL3952
 Ki 6.93 6.93 118.0 2

Pharmacokinetic Data

Parameter Value Units Species
Vz 24.01 uL/g Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.15 nM 9.82 Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2... 21413804
Mu-type opioid receptor Ki = 0.15 nM 9.82 Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2... 23102273
Mu-type opioid receptor Ki = 0.15 nM 9.82 Displacement of [3H]DAMGO from rat brain MOR after 2 hrs 25544687
Mu-type opioid receptor Ki = 0.15 nM 9.82 Binding affinity to Mu-type opioid receptor (unknown origin) 29152051
Mu-type opioid receptor IC50 = 0.32 nM 9.49 Agonist activity at mu opioid receptor in guinea pig ileum 21413804
Mu-type opioid receptor IC50 = 0.32 nM 9.49 Activation of MOR in guinea pig ileum 25544687
Mu-type opioid receptor IC50 = 0.32 nM 9.49 Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibitio... 29152051
Delta-type opioid receptor IC50 = 0.42 nM 9.38 Agonist activity at delta opioid receptor in mouse vas deference 21413804
Delta-type opioid receptor IC50 = 0.42 nM 9.38 Activation of DOR in mouse vas deferens 25544687
Delta-type opioid receptor IC50 = 0.42 nM 9.38 Agonist activity at delta-type opioid receptor in mouse vas deferens assessed as... 29152051
Delta-type opioid receptor Ki = 0.6 nM 9.22 Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes afte... 21413804
Delta-type opioid receptor Ki = 0.6 nM 9.22 Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes afte... 23102273
Delta-type opioid receptor Ki = 0.6 nM 9.22 Displacement of [3H]DSLET from rat brain DOR after 2 hrs 25544687
Delta-type opioid receptor Ki = 0.6 nM 9.22 Binding affinity to delta-type opioid receptor (unknown origin) 29152051
Kappa-type opioid receptor Ki = 118.0 nM 6.93 Displacement of [3H]U69593 from KOR in guinea pig brain membranes after 2 hrs 21413804
Kappa-type opioid receptor Ki = 118.0 nM 6.93 Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig ileum membr... 23102273

Literature References

PubMed DOI Target Context # Activities
23102273 10.1021/jm3008079 Brain 6
23102273 10.1021/jm3008079 Mus musculus 5
25544687 10.1016/j.ejmech.2014.12.033 Rattus norvegicus 4
29152051 10.1021/acsmedchemlett.7b00347 Delta-type opioid receptor 2
21413804 10.1021/jm1016285 Mu-type opioid receptor 2
29152051 10.1021/acsmedchemlett.7b00347 Mu-type opioid receptor 2
25544687 10.1016/j.ejmech.2014.12.033 Delta-type opioid receptor 2
21413804 10.1021/jm1016285 Delta-type opioid receptor 2
25544687 10.1016/j.ejmech.2014.12.033 Mu-type opioid receptor 2
23102273 10.1021/jm3008079 Unchecked 2
25544687 10.1016/j.ejmech.2014.12.033 Substance-P receptor 2
23102273 10.1021/jm3008079 Delta-type opioid receptor 1
25544687 10.1016/j.ejmech.2014.12.033 Unchecked 1
23102273 10.1021/jm3008079 Mu-type opioid receptor 1
23102273 10.1021/jm3008079 Kappa-type opioid receptor 1
23102273 10.1021/jm3008079 Kidney 1
23102273 10.1021/jm3008079 Serum 1
23102273 10.1021/jm3008079 Plasma 1
21413804 10.1021/jm1016285 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine