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Compound Detail

CHEMBL214022

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C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214022
Phase Preclinical
Structure Type MOL
InChI Key WTPXLBTVBOBEDI-JURIQKAMSA-N
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

790.0
MW (Da)
2.86
ALogP
8
HBA
6
HBD
186.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H55N7O6
MW 789.98
Aromatic Rings 4
Heavy Atoms 58
NP-Likeness -0.62

Activity Summary

IC50 6 meas. best 9.01
EC50 2 meas. best 7.22
Ki 2 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 IC50 9.01 9.01 1.0 1
Mu-type opioid receptor
CHEMBL270
 Ki 9.01 9.01 1.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 9.0 9.0 1.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 9.0 9.0 1.0 1
Delta-type opioid receptor
CHEMBL3222
 IC50 7.46 7.46 34.9 2
Mu-type opioid receptor
CHEMBL4354
 IC50 7.38 7.38 42.0 2
Delta-type opioid receptor
CHEMBL236
 EC50 7.22 7.22 60.0 1
Mu-type opioid receptor
CHEMBL270
 EC50 7.16 7.16 69.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor IC50 = 0.97 nM 9.01 Displacement of [3H]DAMGO from rat mu opioid receptor 16828552
Mu-type opioid receptor Ki = 0.97 nM 9.01 Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ... 23623418
Delta-type opioid receptor IC50 = 0.99 nM 9.0 Displacement of [3H]DPDPE from human delta opioid receptor 16828552
Delta-type opioid receptor Ki = 0.99 nM 9.0 Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... 23623418
Delta-type opioid receptor IC50 = 34.9 nM 7.46 Activity at delta opioid receptor by MVD assay 16828552
Delta-type opioid receptor IC50 = 35.0 nM 7.46 Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition... 23623418
Mu-type opioid receptor IC50 = 42.0 nM 7.38 Activity at mu opioid receptor by GPI/LMMP assay 16828552
Mu-type opioid receptor IC50 = 42.0 nM 7.38 Inhibition of mu opioid receptor in guinea pig ileum/longitudinal muscle with my... 23623418
Delta-type opioid receptor EC50 = 60.0 nM 7.22 Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]G... 23623418
Mu-type opioid receptor EC50 = 69.0 nM 7.16 Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTP-ga... 23623418

Literature References

PubMed DOI Target Context # Activities
23623418 10.1016/j.bmcl.2013.03.065 Mu-type opioid receptor 4
23623418 10.1016/j.bmcl.2013.03.065 Delta-type opioid receptor 4
16828552 10.1016/j.bmcl.2006.06.040 Mu-type opioid receptor 2
16828552 10.1016/j.bmcl.2006.06.040 Delta-type opioid receptor 2

Data from ChEMBL 36 via Core Engine