Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1649946

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1649946
Phase Preclinical
Structure Type MOL
InChI Key TYSGVXSEKGDKQO-VECIQGBVSA-N
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

716.9
MW (Da)
2.80
ALogP
7
HBA
5
HBD
174.2
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H49FN6O6
MW 716.86
Aromatic Rings 3
Heavy Atoms 52
NP-Likeness -0.78

Activity Summary

EC50 4 meas. best 9.92
IC50 4 meas. best 10.81
Ki 2 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 11.0 11.0 0.0 1
Mu-type opioid receptor
CHEMBL270
 IC50 10.81 10.81 0.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 10.52 10.52 0.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 10.19 10.19 0.1 1
Delta-type opioid receptor
CHEMBL236
 EC50 9.92 9.92 0.1 2
Mu-type opioid receptor
CHEMBL270
 EC50 9.16 9.16 0.7 2
Mu-type opioid receptor
CHEMBL4354
 IC50 9.0 9.0 1.0 1
Delta-type opioid receptor
CHEMBL3222
 IC50 8.74 8.74 1.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.01 nM 11.0 Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ... 21128594
Mu-type opioid receptor IC50 = 0.01549 nM 10.81 Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ... 21128594
Delta-type opioid receptor Ki = 0.03 nM 10.52 Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... 21128594
Delta-type opioid receptor IC50 = 0.06457 nM 10.19 Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... 21128594
Delta-type opioid receptor EC50 = 0.1202 nM 9.92 Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... 21128594
Delta-type opioid receptor EC50 = 0.12 nM 9.92 Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... 21128594
Mu-type opioid receptor EC50 = 0.6918 nM 9.16 Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as st... 21128594
Mu-type opioid receptor EC50 = 0.69 nM 9.16 Agonist activity at rat mu opioid receptor expressed in CHO cells assessed as st... 21128594
Mu-type opioid receptor IC50 = 1.0 nM 9.0 Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... 21128594
Delta-type opioid receptor IC50 = 1.8 nM 8.74 Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... 21128594

Literature References

PubMed DOI Target Context # Activities
21128594 10.1021/jm100982d Delta-type opioid receptor 6
21128594 10.1021/jm100982d Mu-type opioid receptor 6
21128594 10.1021/jm100982d Unchecked 1

Data from ChEMBL 36 via Core Engine