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Compound Detail

CHEMBL127969

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CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127969
Phase Preclinical
Structure Type MOL
InChI Key PYCHFYLMMMZMSJ-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
4.22
ALogP
4
HBA
1
HBD
44.7
PSA (Ų)
0.71
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 C23H23N3OS
MW 389.52
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.97

Activity Summary

Ki 11 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 9.3 9.3 0.5 3
Kappa-type opioid receptor
CHEMBL237
 Ki 9.24 9.24 0.6 1
Mu-type opioid receptor
CHEMBL4354
 Ki 8.19 8.19 6.4 2
Mu-type opioid receptor
CHEMBL233
 Ki 8.03 8.03 9.4 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.03 6.9967 93.9 3
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.5 nM 9.3 Binding affinity determined against Opioid receptor kappa 1 from a native recept... 12930147
Kappa-type opioid receptor Ki = 0.5 nM 9.3 Binding affinity against Opioid receptor kappa 1 of guinea pig using [3H]U-65693... 8632410
Kappa-type opioid receptor Ki = 0.5012 nM 9.3 Binding affinity against Opioid receptor kappa 1 in guinea pig. 8632410
Kappa-type opioid receptor Ki = 0.58 nM 9.24 Binding affinity against opioid receptor kappa 1 from human cloned receptor 12930147
Mu-type opioid receptor Ki = 6.42 nM 8.19 Binding affinity of compound was determined against Opioid receptor mu 1 from na... 12930147
Mu-type opioid receptor Ki = 6.42 nM 8.19 Binding affinity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in... 8632410
Mu-type opioid receptor Ki = 9.4 nM 8.03 Binding affinity determined against Opioid receptor mu 1 from human cloned recep... 12930147
Delta-type opioid receptor Ki = 93.9 nM 7.03 Binding affinity determined against Opioid receptor delta 1 from human cloned re... 12930147
Delta-type opioid receptor Ki = 105.0 nM 6.98 Binding affinity of compound was determined against Opioid receptor delta 1 from... 12930147
Delta-type opioid receptor Ki = 105.0 nM 6.98 Binding affinity against Opioid receptor delta 1 using [3H]DADLE as radioligand ... 8632410
Gastrin/cholecystokinin type B receptor Ki = 13000.0 nM 4.89 Binding affinity against Cholecystokinin type B receptor using [3H](MeNLE28,31)-... 8632410

Literature References

PubMed DOI Target Context # Activities
12930147 10.1021/jm0307640 Kappa-type opioid receptor 2
12930147 10.1021/jm0307640 Mu-type opioid receptor 2
12930147 10.1021/jm0307640 Delta-type opioid receptor 2
8632410 10.1021/jm950423p Kappa-type opioid receptor 2
8632410 10.1021/jm950423p Mu-type opioid receptor 1
8632410 10.1021/jm950423p Delta-type opioid receptor 1
8632410 10.1021/jm950423p Gastrin/cholecystokinin type B receptor 1

Data from ChEMBL 36 via Core Engine