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Compound Detail

CHEMBL127968

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CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127968
Phase Preclinical
Structure Type MOL
InChI Key FLRKSGDCJCTWFD-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

435.9
MW (Da)
4.96
ALogP
3
HBA
1
HBD
44.7
PSA (Ų)
0.62
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 C25H23ClFN3O
MW 435.93
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.95

Activity Summary

Ki 7 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 9.26 9.26 0.5 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.32 8.32 4.7 3
Mu-type opioid receptor
CHEMBL4354
 Ki 7.27 7.27 53.2 1
Delta-type opioid receptor
CHEMBL236
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.55 nM 9.26 Binding affinity against opioid receptor kappa 1 from human cloned receptor 12930147
Kappa-type opioid receptor Ki = 0.5495 nM 9.26 Binding constant towards human Opioid receptor kappa 1 was reported 12930147
Kappa-type opioid receptor Ki = 4.74 nM 8.32 Binding affinity determined against Opioid receptor kappa 1 from a native recept... 12930147
Kappa-type opioid receptor Ki = 4.74 nM 8.32 Binding affinity against Opioid receptor kappa 1 of guinea pig using [3H]U-65693... 8632410
Kappa-type opioid receptor Ki = 4.786 nM 8.32 Binding affinity against Opioid receptor kappa 1 in guinea pig. 8632410
Mu-type opioid receptor Ki = 53.2 nM 7.27 Binding affinity against Opioid receptor mu 1 using [3H]-DAMGO as radioligand in... 8632410
Delta-type opioid receptor Ki = 1000.0 nM 6.0 Binding affinity against Opioid receptor delta 1 using [3H]DADLE as radioligand ... 8632410

Literature References

PubMed DOI Target Context # Activities
12930147 10.1021/jm0307640 Kappa-type opioid receptor 3
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

Data from ChEMBL 36 via Core Engine