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Compound Detail

CHEMBL3408737

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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(CCC(N)=O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3408737
Phase Preclinical
Structure Type MOL
InChI Key VBTIGXSUDIFYPI-GVAUOCQISA-N
7
Targets
16
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

594.7
MW (Da)
-0.43
ALogP
7
HBA
8
HBD
229.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H42N8O5
MW 594.72
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness 0.05

Activity Summary

Ki 8 meas. best 9.96
EC50 4 meas. best 10.0
IC50 4 meas. best 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 EC50 10.0 9.42 0.1 3
Mu-type opioid receptor
CHEMBL233
 Ki 9.96 9.905 0.1 2
Delta-type opioid receptor
CHEMBL3222
 IC50 9.62 9.62 0.2 2
Mu-type opioid receptor
CHEMBL4354
 IC50 9.1 9.1 0.8 2
Delta-type opioid receptor
CHEMBL236
 EC50 8.9 8.9 1.3 1
Mu-type opioid receptor
CHEMBL270
 Ki 8.87 8.87 1.3 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.82 8.6 1.5 2
Kappa-type opioid receptor
CHEMBL237
 Ki 7.78 7.65 16.6 2
Delta-type opioid receptor
CHEMBL269
 Ki 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor EC50 = 0.1 nM 10.0 Agonist activity at human MOR expressed in CHO cell membranes after 60 mins by [... 30351003
Mu-type opioid receptor EC50 = 0.1 nM 10.0 Agonist activity at human MOR stably expressed in CHO cell membranes assessed as... 32902268
Mu-type opioid receptor Ki = 0.11 nM 9.96 Displacement of [3H]diprenorphine from human mu opioid receptor expressed in HEK... 27035422
Mu-type opioid receptor Ki = 0.14 nM 9.85 Displacement of [3H]-DAMGO from recombinant human mu opioid receptor expressed i... 32902268
Delta-type opioid receptor IC50 = 0.24 nM 9.62 Activation of DOR in mouse vas deferens 25544687
Delta-type opioid receptor IC50 = 0.24 nM 9.62 Agonist activity at delta opioid receptor in Swiss Webster albino mouse vas defe... 27035422
Mu-type opioid receptor IC50 = 0.8 nM 9.1 Activation of MOR in guinea pig ileum 25544687
Mu-type opioid receptor IC50 = 0.8 nM 9.1 Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... 27035422
Delta-type opioid receptor EC50 = 1.27 nM 8.9 Agonist activity at human DOR stably expressed in CHO cell membranes assessed as... 32902268
Mu-type opioid receptor Ki = 1.34 nM 8.87 Displacement of [3H]DAMGO from rat brain MOR after 2 hrs 25544687
Delta-type opioid receptor Ki = 1.51 nM 8.82 Displacement of [3H]-Diprenorphine from recombinant human delta opioid receptor ... 32902268
Delta-type opioid receptor Ki = 4.2 nM 8.38 Displacement of [3H]diprenorphine from human delta opioid receptor expressed in ... 27035422
Mu-type opioid receptor EC50 = 5.53 nM 8.26 Agonist activity at human MOR expressed in human U2OS cells assessed as increase... 32902268
Kappa-type opioid receptor Ki = 16.6 nM 7.78 Displacement of [3H]-U69593 from recombinant human kappa opioid receptor express... 32902268
Delta-type opioid receptor Ki = 17.0 nM 7.77 Displacement of [3H]DSLET from rat brain DOR after 2 hrs 25544687
Kappa-type opioid receptor Ki = 29.9 nM 7.52 Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... 27035422

Literature References

PubMed DOI Target Context # Activities
25544687 10.1016/j.ejmech.2014.12.033 Rattus norvegicus 5
32902268 10.1021/acs.jmedchem.0c01376 Mu-type opioid receptor 5
27035422 10.1021/acs.jmedchem.5b01976 ADMET 5
32902268 10.1021/acs.jmedchem.0c01376 Kappa-type opioid receptor 3
32902268 10.1021/acs.jmedchem.0c01376 Delta-type opioid receptor 3
27035422 10.1021/acs.jmedchem.5b01976 Nociceptin receptor 3
32902268 10.1021/acs.jmedchem.0c01376 Mus musculus 2
25544687 10.1016/j.ejmech.2014.12.033 Substance-P receptor 2
30351003 10.1021/acs.jmedchem.8b01282 Mus musculus 2
30351003 10.1021/acs.jmedchem.8b01282 Mu-type opioid receptor 2
27035422 10.1021/acs.jmedchem.5b01976 Mus musculus 2
27035422 10.1021/acs.jmedchem.5b01976 Delta-type opioid receptor 2
27035422 10.1021/acs.jmedchem.5b01976 Mu-type opioid receptor 2
25544687 10.1016/j.ejmech.2014.12.033 Delta-type opioid receptor 2
25544687 10.1016/j.ejmech.2014.12.033 Mu-type opioid receptor 2
27035422 10.1021/acs.jmedchem.5b01976 Kappa-type opioid receptor 1
25544687 10.1016/j.ejmech.2014.12.033 Mus musculus 1
25544687 10.1016/j.ejmech.2014.12.033 Unchecked 1

Data from ChEMBL 36 via Core Engine