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Compound Detail

CHEMBL4458783

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Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458783
Phase Preclinical
Structure Type MOL
InChI Key OQJGZGAYSCWFCK-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
5.60
ALogP
6
HBA
0
HBD
56.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17F3N4OS
MW 430.46
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.42

Activity Summary

EC50 9 meas. best 7.51
Ki 3 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 8.62 8.62 2.4 1
Kappa-type opioid receptor
CHEMBL237
 EC50 7.51 6.4622 31.0 9
Mu-type opioid receptor
CHEMBL233
 Ki 5.72 5.72 1900.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 5.27 5.27 5351.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.01833 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 2.4 nM 8.62 Binding affinity to KOR (unknown origin) assessed as inhibition constant 36179400
Kappa-type opioid receptor EC50 = 31.0 nM 7.51 Agonist activity at human kappa opioid receptor expressed in CHO cell membranes ... 29939744
Kappa-type opioid receptor EC50 = 31.0 nM 7.51 Inhibition of kappa opioid receptor (unknown origin) by [35S]-GTPgammaS binding ... 31550662
Kappa-type opioid receptor EC50 = 31.0 nM 7.51 Agonist activity at human KOR expressed in CHO cell membranes assessed as stimul... 36179400
Kappa-type opioid receptor EC50 = 31.0 nM 7.51 Agonist activity at recombinant human kappa opioid receptor extracted from CHO c... 38971050
Kappa-type opioid receptor EC50 = 329.0 nM 6.48 Agonist activity at human kappa opioid receptor expressed in human U2OS cells as... 29939744
Mu-type opioid receptor Ki = 1900.0 nM 5.72 Binding affinity to MOR (unknown origin) assessed as inhibition constant by radi... 36179400
Kappa-type opioid receptor EC50 = 3138.0 nM 5.5 Agonist activity at human kappa opioid receptor expressed in human U2OS cells co... 29939744
Kappa-type opioid receptor EC50 = 4129.0 nM 5.38 Agonist activity at human kappa opioid receptor expressed in human U2OS cells co... 29939744
Kappa-type opioid receptor EC50 = 4129.0 nM 5.38 Inhibition of kappa opioid receptor (unknown origin) assessed as increase in bet... 31550662
Kappa-type opioid receptor EC50 = 4129.0 nM 5.38 Agonist activity at human KOR expressed in CHO cell membranes by beta-arrestin t... 36179400
Delta-type opioid receptor Ki = 5351.0 nM 5.27 Binding affinity to DOR (unknown origin) assessed as inhibition constant by rati... 36179400

Literature References

PubMed DOI Target Context # Activities
29939744 10.1021/acs.jmedchem.8b00435 Kappa-type opioid receptor 6
31550662 10.1016/j.ejmech.2019.111701 Kappa-type opioid receptor 4
36179400 10.1016/j.ejmech.2022.114785 Kappa-type opioid receptor 3
36179400 10.1016/j.ejmech.2022.114785 Mu-type opioid receptor 1
36179400 10.1016/j.ejmech.2022.114785 Delta-type opioid receptor 1
38971050 10.1016/j.ejmech.2024.116627 Kappa-type opioid receptor 1
38971050 10.1016/j.ejmech.2024.116627 ADMET 1

Data from ChEMBL 36 via Core Engine