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

CHEMBL124015

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
CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124015
Phase Preclinical
Structure Type MOL
InChI Key JEZGMXQLYTYHBX-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

424.0
MW (Da)
4.88
ALogP
4
HBA
1
HBD
44.7
PSA (Ų)
0.64
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 C23H22ClN3OS
MW 423.97
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.19

Activity Summary

Ki 9 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 9.15 9.15 0.7 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.05 8.05 8.8 3
Mu-type opioid receptor
CHEMBL233
 Ki 7.58 7.58 26.3 1
Mu-type opioid receptor
CHEMBL4354
 Ki 7.16 7.16 69.4 2
Delta-type opioid receptor
CHEMBL236
 Ki 6.31 6.31 494.0 1
Gastrin/cholecystokinin type B receptor
CHEMBL298
 Ki 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.7 nM 9.15 Binding affinity against opioid receptor kappa 1 from human cloned receptor 12930147
Kappa-type opioid receptor Ki = 8.84 nM 8.05 Binding affinity determined against Opioid receptor kappa 1 from a native recept... 12930147
Kappa-type opioid receptor Ki = 8.84 nM 8.05 Binding affinity against Opioid receptor kappa 1 of guinea pig using [3H]U-65693... 8632410
Kappa-type opioid receptor Ki = 8.913 nM 8.05 Binding affinity against Opioid receptor kappa 1 in guinea pig. 8632410
Mu-type opioid receptor Ki = 26.3 nM 7.58 Binding affinity determined against Opioid receptor mu 1 from human cloned recep... 12930147
Mu-type opioid receptor Ki = 69.4 nM 7.16 Binding affinity of compound was determined against Opioid receptor mu 1 from na... 12930147
Mu-type opioid receptor Ki = 69.4 nM 7.16 Binding affinity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in... 8632410
Delta-type opioid receptor Ki = 494.0 nM 6.31 Binding affinity determined against Opioid receptor delta 1 from human cloned re... 12930147
Gastrin/cholecystokinin type B receptor Ki = 17000.0 nM 4.77 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