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Compound Detail

CHEMBL420863

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Cc1ccc2nc(O)n(C3CCN(Cc4cc5c(cc4Cl)OCO5)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420863
Phase Preclinical
Structure Type MOL
InChI Key PAJSQNJPMJTKTN-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

399.9
MW (Da)
4.27
ALogP
6
HBA
1
HBD
59.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClN3O3
MW 399.88
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.27

Activity Summary

IC50 11 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 IC50 8.62 8.62 2.4 2
Kappa-type opioid receptor
CHEMBL237
 IC50 8.54 8.54 2.9 2
Delta-type opioid receptor
CHEMBL236
 IC50 6.93 6.93 117.0 2
Nociceptin receptor
CHEMBL2014
 IC50 6.55 6.55 283.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 6.25 6.25 556.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 6.18 6.18 663.0 1
Voltage-gated L-type calcium channel
CHEMBL2095229
 IC50 5.77 5.77 1710.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 IC50 5.31 5.31 4920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor IC50 = 2.4 nM 8.62 Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand 11585443
Mu-type opioid receptor IC50 = 2.4 nM 8.62 Binding affinity against mu opiate receptor 11585444
Kappa-type opioid receptor IC50 = 2.9 nM 8.54 Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligan... 11585443
Kappa-type opioid receptor IC50 = 2.9 nM 8.54 Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioli... 11585444
Delta-type opioid receptor IC50 = 117.0 nM 6.93 Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radiolig... 11585443
Delta-type opioid receptor IC50 = 117.0 nM 6.93 Inhibition of ligand binding to human delta opioid receptor. 11585444
Nociceptin receptor IC50 = 283.0 nM 6.55 Inhibition of human ORL1 orphanin receptor 11585444
Muscarinic acetylcholine receptor M1 IC50 = 556.0 nM 6.25 Binding affinity against M1 muscarinic receptor 11585444
5-hydroxytryptamine receptor 7 IC50 = 663.0 nM 6.18 Inhibition of human 5-hydroxytryptamine 7 receptor 11585444
Voltage-gated L-type calcium channel IC50 = 1710.0 nM 5.77 Binding affinity against L-type calcium channel verapamil site 11585444
Adrenergic receptor alpha-1 IC50 = 4920.0 nM 5.31 Inhibition of alpha-1 adrenergic receptor 11585444

Literature References

PubMed DOI Target Context # Activities
11585443 10.1021/jm010877o No relevant target 2
11585443 10.1021/jm010877o Mu-type opioid receptor 1
11585443 10.1021/jm010877o Kappa-type opioid receptor 1
11585443 10.1021/jm010877o Delta-type opioid receptor 1
11585444 10.1021/jm010878g Mu-type opioid receptor 1
11585444 10.1021/jm010878g Kappa-type opioid receptor 1
11585444 10.1021/jm010878g Delta-type opioid receptor 1
11585444 10.1021/jm010878g Nociceptin receptor 1
11585444 10.1021/jm010878g Adrenergic receptor alpha-1 1
11585444 10.1021/jm010878g Muscarinic acetylcholine receptor M1 1
11585444 10.1021/jm010878g 5-hydroxytryptamine receptor 7 1
11585444 10.1021/jm010878g Voltage-gated L-type calcium channel 1

Data from ChEMBL 36 via Core Engine