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

CHEMBL607402

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
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607402
Phase Preclinical
Structure Type BOTH
InChI Key XLVQVCOZHAPLOB-JHVJFLLYSA-N
5
Targets
9
Activities
3
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
0.82
ALogP
5
HBA
4
HBD
138.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N4O4
MW 438.53
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.26

Activity Summary

Ki 6 meas. best 9.66
Kd 2 meas. best 8.0
IC50 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 9.66 9.64 0.2 2
Unchecked
CHEMBL612545
 Ki 9.52 8.42 0.3 2
Delta-type opioid receptor
CHEMBL3222
 Kd 8.0 7.8 10.0 2
Mu-type opioid receptor
CHEMBL270
 Ki 7.33 7.33 47.0 2
Mu-type opioid receptor
CHEMBL4354
 IC50 5.32 5.32 4740.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 10.0 nM -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.22 nM 9.66 Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synapto... 11806723
Delta-type opioid receptor Ki = 0.241 nM 9.62 Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synap... 12459023
Unchecked Ki = 0.3 nM 9.52 Binding affinity for rat Opioid receptor delta 1 15267245
Delta-type opioid receptor Kd = 10.0 nM 8.0 Negative logarithm of the molar concentration required to double the agonist con... 11806723
Delta-type opioid receptor Kd = 25.12 nM 7.6 Antagonist activity against deltorphin in mouse vas deferens assay 15267245
Mu-type opioid receptor Ki = 47.0 nM 7.33 Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1 11806723
Mu-type opioid receptor Ki = 47.1 nM 7.33 Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptoso... 12459023
Unchecked Ki = 47.5 nM 7.32 Binding affinity for rat Opioid receptor mu 1 15267245
Mu-type opioid receptor IC50 = 4740.0 nM 5.32 In vitro inhibitory activity against electrically evoked contractions of guinea ... 12459023

Literature References

PubMed DOI Target Context # Activities
15267245 10.1021/jm040033f Unchecked 3
11806723 10.1021/jm010449i Delta-type opioid receptor 2
12459023 10.1021/jm020336e Delta-type opioid receptor 2
12459023 10.1021/jm020336e Mu-type opioid receptor 2
11806723 10.1021/jm010449i Mu-type opioid receptor 1
12459023 10.1021/jm020336e Unchecked 1
15267245 10.1021/jm040033f Delta-type opioid receptor 1
15267245 10.1021/jm040033f Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine