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Compound Detail

CHEMBL409225

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C[C@H](C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O)N1Cc2cc(O)ccc2C[C@H](N)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL409225
Phase Preclinical
Structure Type MOL
InChI Key ACFTTXWQZSBVGL-OREJSRFESA-N
7
Targets
11
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
-0.45
ALogP
6
HBA
4
HBD
159.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5O5
MW 479.54
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.19

Activity Summary

IC50 6 meas. best 7.75
EC50 3 meas. best 8.29
Ki 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 EC50 8.29 8.29 5.2 1
Opioid receptors; mu and delta
CHEMBL2221343
 EC50 8.17 7.21 6.7 2
Delta-type opioid receptor
CHEMBL269
 IC50 7.75 6.25 17.8 2
Mu-type opioid receptor
CHEMBL270
 IC50 7.68 6.18 20.8 2
Delta-type opioid receptor
CHEMBL236
 Ki 6.8 6.8 160.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 5.57 5.57 2700.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 5.44 5.44 3640.0 1
Delta-type opioid receptor
CHEMBL3222
 IC50 4.52 4.52 30300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor EC50 = 5.17 nM 8.29 Agonist activity at human MOR expressed in HEK293 cell membrane assessed as inhi... 21978284
Opioid receptors; mu and delta EC50 = 6.7 nM 8.17 Agonist activity at MOR/DOR in in NMRI mouse spinal cord assessed as reduction i... 21978284
Delta-type opioid receptor IC50 = 17.8 nM 7.75 Displacement of [3H]deltorphin2 from DOR in rat brain homogenates by liquid scin... 21978284
Mu-type opioid receptor IC50 = 20.8 nM 7.68 Displacement of [3H]naloxone from MOR in rat brain homogenates by liquid scintil... 21978284
Delta-type opioid receptor Ki = 160.0 nM 6.8 Displacement of [3H]diprenorphine from human DOR expressed in HEK293 cell membra... 21978284
Opioid receptors; mu and delta EC50 = 567.0 nM 6.25 Agonist activity at MOR/DOR in in NMRI mouse frontal cortex assessed as reductio... 21978284
Mu-type opioid receptor Ki = 2700.0 nM 5.57 Displacement of [3H]diprenorphine from human MOR expressed in HEK293 cell membra... 21978284
Mu-type opioid receptor IC50 = 3640.0 nM 5.44 Agonist activity at mu opioid receptor in guinea pig ileum 18370374
Delta-type opioid receptor IC50 = 17800.0 nM 4.75 Displacement of [3H]deltorphin2 from delta opioid receptor in rat brain membrane 18370374
Mu-type opioid receptor IC50 = 20800.0 nM 4.68 Displacement of [3H]naloxone from mu opioid receptor in rat brain membrane 18370374
Delta-type opioid receptor IC50 = 30300.0 nM 4.52 Agonist activity at delta opioid receptor in mouse vas deferens 18370374

Literature References

PubMed DOI Target Context # Activities
21978284 10.1021/jm200894e Mu-type opioid receptor 5
21978284 10.1021/jm200894e Delta-type opioid receptor 5
21978284 10.1021/jm200894e Opioid receptors; mu and delta 4
18370374 10.1021/jm701404s Mu-type opioid receptor 2
18370374 10.1021/jm701404s Delta-type opioid receptor 2
18370374 10.1021/jm701404s Unchecked 1
18370374 10.1021/jm701404s Kappa-type opioid receptor 1
21978284 10.1021/jm200894e Kappa-type opioid receptor 1
21978284 10.1021/jm200894e Unchecked 1

Data from ChEMBL 36 via Core Engine