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Compound Detail

CHEMBL610279

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N=C(N)Nc1ccc2c3c([nH]c2c1)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL610279
Phase Preclinical
Structure Type MOL
InChI Key XDKOGAAFSBGLBO-GYHUNEDQSA-N
6
Targets
11
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
2.88
ALogP
5
HBA
6
HBD
130.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N5O3
MW 471.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.98

Activity Summary

Ki 8 meas. best 8.95
EC50 3 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 EC50 8.96 8.8533 1.1 3
Kappa-type opioid receptor
CHEMBL3614
 Ki 8.95 8.6 1.1 3
Kappa-type opioid receptor
CHEMBL237
 Ki 8.94 8.94 1.1 1
Mu-type opioid receptor
CHEMBL233
 Ki 7.69 7.69 20.3 1
Delta-type opioid receptor
CHEMBL3222
 Ki 7.69 7.69 20.3 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.09 7.09 81.8 1
Mu-type opioid receptor
CHEMBL270
 Ki 7.09 7.09 81.8 1

Pharmacokinetic Data

Parameter Value Units Species
Ke - - Cavia porcellus
Ke - - -
Ke - - Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor EC50 = 1.1 nM 8.96 Agonist activity at full-length Renilla luciferase 8 fused with c-terminal human... 29939744
Kappa-type opioid receptor Ki = 1.13 nM 8.95 Effect on binding to wild-type opioid receptor kappa 1 using [3H]diprenorphine i... 11405645
Kappa-type opioid receptor Ki = 1.15 nM 8.94 Binding affinity towards rat opioid receptor kappa 1 was determined using [3H]di... 11405645
Kappa-type opioid receptor Ki = 1.15 nM 8.94 Binding affinity to human KOR receptor stably expressed in HEK293 cells assessed... 36179400
Kappa-type opioid receptor EC50 = 1.6 nM 8.8 Partial agonist activity at full-length Renilla luciferase 8 fused with c-termin... 29939744
Kappa-type opioid receptor EC50 = 1.6 nM 8.8 Agonist activity at human KOR expressed in CHO cell membranes assessed as stimul... 36179400
Kappa-type opioid receptor Ki = 12.3 nM 7.91 Effect on binding to kappa(Glu297Ala) opioid receptor, using [3H]diprenorphine i... 11405645
Delta-type opioid receptor Ki = 20.3 nM 7.69 Binding affinity towards mouse delta-opioid receptor was determined using [3H]di... 11405645
Mu-type opioid receptor Ki = 20.3 nM 7.69 Binding affinity to human MOR expressed in HEK293 cells assessed as inhibition c... 36179400
Mu-type opioid receptor Ki = 81.8 nM 7.09 Binding affinity towards rat mu-opioid receptor was determined using [3H]dipreno... 11405645
Delta-type opioid receptor Ki = 81.8 nM 7.09 Binding affinity to human DOR expressed in HEK293 cells assessed as inhibition c... 36179400

Literature References

PubMed DOI Target Context # Activities
11405645 10.1021/jm010095v Kappa-type opioid receptor 5
29939744 10.1021/acs.jmedchem.8b00435 Kappa-type opioid receptor 4
36179400 10.1016/j.ejmech.2022.114785 Kappa-type opioid receptor 4
11405645 10.1021/jm010095v Delta-type opioid receptor 3
11405645 10.1021/jm010095v Mu-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

Data from ChEMBL 36 via Core Engine