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Compound Detail

CHEMBL330751

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N#CN/C(N)=N/c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL330751
Phase Preclinical
Structure Type MOL
InChI Key XNDXLWXMLIMVAF-ZRWUOUSXSA-N
3
Targets
7
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
2.59
ALogP
6
HBA
5
HBD
142.9
PSA (Ų)
0.16
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N6O3
MW 496.57
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.78

Activity Summary

Ki 7 meas. best 9.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3614
 Ki 9.57 9.0175 0.3 4
Mu-type opioid receptor
CHEMBL270
 Ki 8.39 7.72 4.0 2
Delta-type opioid receptor
CHEMBL269
 Ki 8.02 8.02 9.5 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 3.13 nM Cavia porcellus
Ke 16.13 nM Cavia porcellus
Ke 9.08 nM -
Ke 3.1 nM Cavia porcellus
Ke 16.0 nM Cavia porcellus
Ke 9.1 nM -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.27 nM 9.57 Effect on binding affinity of mutational exchange of Glu297 in the Opioid recept... 9836606
Kappa-type opioid receptor Ki = 0.29 nM 9.54 Mutant factor against mu-[K303E] with Opioid receptor kappa 1 for binding affini... 9836606
Kappa-type opioid receptor Ki = 2.48 nM 8.61 Mutant factor of the compound against kappa[E297K] with Opioid receptor kappa 1 ... 9836606
Mu-type opioid receptor Ki = 4.04 nM 8.39 Effect on binding affinity of mutational exchange of Lys303 in the Opioid recept... 9836606
Kappa-type opioid receptor Ki = 4.46 nM 8.35 Binding affinity on HEK293 cells transiently transfected with plasmids encoding ... 10893314
Delta-type opioid receptor Ki = 9.46 nM 8.02 Binding affinity on HEK293 cells transiently transfected with plasmids encoding ... 10893314
Mu-type opioid receptor Ki = 89.8 nM 7.05 Binding affinity on HEK293 cells transiently transfected with plasmids encoding ... 10893314

Literature References

PubMed DOI Target Context # Activities
9836606 10.1021/jm9805182 Kappa-type opioid receptor 8
10893314 10.1021/jm0000665 Kappa-type opioid receptor 3
10893314 10.1021/jm0000665 Mu-type opioid receptor 3
10893314 10.1021/jm0000665 Delta-type opioid receptor 3
9836606 10.1021/jm9805182 Mu-type opioid receptor 2
10893314 10.1021/jm0000665 Opioid receptors; delta & kappa 2
9836606 10.1021/jm9805182 Delta-type opioid receptor 1
9836606 10.1021/jm9805182 Opioid receptors; mu & kappa 1
9836606 10.1021/jm9805182 Opioid receptors; delta & kappa 1
10893314 10.1021/jm0000665 Unchecked 1
10893314 10.1021/jm0000665 Opioid receptors; mu & kappa 1

Data from ChEMBL 36 via Core Engine