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Compound Detail

CHEMBL10872

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CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccccc2CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10872
Phase Preclinical
Structure Type MOL
InChI Key FIUSEJZZMQXDRM-NGURIHQZSA-N
6
Targets
14
Activities
2
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
3.85
ALogP
4
HBA
3
HBD
64.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H39N3O2
MW 449.64
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.49

Activity Summary

Ki 11 meas. best 9.52
IC50 3 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 9.52 9.09 0.3 2
Kappa-type opioid receptor
CHEMBL237
 IC50 9.3 9.3 0.5 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.68 8.68 2.1 2
Cavia porcellus
CHEMBL369
 Ki 7.94 7.2567 11.5 3
Mu-type opioid receptor
CHEMBL233
 Ki 7.48 7.48 33.1 1
Mu-type opioid receptor
CHEMBL233
 IC50 7.39 7.39 41.0 1
Mu-type opioid receptor
CHEMBL270
 Ki 6.11 6.11 775.0 2
Delta-type opioid receptor
CHEMBL236
 Ki 5.96 5.96 1090.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 5.89 5.89 1279.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 68.6 nM Cavia porcellus
Ke 147.0 nM Cavia porcellus
Ke 11.5 nM Cavia porcellus
Ke 8.38 nM -
Ke - - -
Ke 2.95 nM -
Ke - - Homo sapiens
Ke - - Homo sapiens
Ke 56.0 nM Homo sapiens
Ke 11.5 nM Cavia porcellus
Ke 68.6 nM Cavia porcellus
Ke 147.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.3 nM 9.52 Binding affinity to kappa opioid receptor 20727752
Kappa-type opioid receptor IC50 = 0.5 nM 9.3 Antagonist activity at human kappa opioid receptor assessed as inhibition of dyn... 20727752
Kappa-type opioid receptor Ki = 2.1 nM 8.68 Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain 12825951
Kappa-type opioid receptor Ki = 2.1 nM 8.68 Binding affinity of compound for Opioid receptor kappa 1 was determined using [3... 14761209
Kappa-type opioid receptor Ki = 2.18 nM 8.66 Binding affinity towards human cloned Opioid receptor kappa 1 using [3H]U-69593 12825951
Cavia porcellus Ki = 11.5 nM 7.94 Functional antagonism was obtained by the ability of compound to inhibit stimula... 14761209
Mu-type opioid receptor Ki = 33.1 nM 7.48 Binding affinity towards human cloned Opioid receptor mu 1 using [3H]DAMGO 12825951
Mu-type opioid receptor IC50 = 41.0 nM 7.39 Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-... 20727752
Cavia porcellus Ki = 68.6 nM 7.16 Functional antagonism was obtained by the ability of compound to inhibit stimula... 14761209
Cavia porcellus Ki = 213.0 nM 6.67 Functional antagonism was obtained by the ability of compound to inhibit stimula... 14761209
Mu-type opioid receptor Ki = 775.0 nM 6.11 Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain tissue 12825951
Mu-type opioid receptor Ki = 775.0 nM 6.11 Binding affinity of compound for Opioid receptor mu 1 was determined using [3H]D... 14761209
Delta-type opioid receptor Ki = 1090.0 nM 5.96 Binding affinity towards human cloned Opioid receptor delta 1 using [3H]Cl-DPDPE 12825951
Delta-type opioid receptor IC50 = 1279.0 nM 5.89 Antagonist activity at human delta opioid receptor assessed as inhibition of SNC... 20727752

Literature References

PubMed DOI Target Context # Activities
12825951 10.1021/jm030094y Delta-type opioid receptor 4
12825951 10.1021/jm030094y Kappa-type opioid receptor 4
12825951 10.1021/jm030094y Opioid receptors; mu & kappa 4
12825951 10.1021/jm030094y Mu-type opioid receptor 4
14761209 10.1021/jm030467v Cavia porcellus 3
12825951 10.1021/jm030094y Opioid receptors; delta & kappa 3
14761209 10.1021/jm030467v Opioid receptors; mu & kappa 2
14761209 10.1021/jm030467v Opioid receptors; delta & kappa 2
20727752 10.1016/j.bmcl.2010.07.113 Kappa-type opioid receptor 2
14761209 10.1021/jm030467v Mu-type opioid receptor 1
14761209 10.1021/jm030467v Delta-type opioid receptor 1
14761209 10.1021/jm030467v Kappa-type opioid receptor 1
18307295 10.1021/jm701344b Mu-type opioid receptor 1
18307295 10.1021/jm701344b Delta-type opioid receptor 1
18307295 10.1021/jm701344b Kappa-type opioid receptor 1
20727752 10.1016/j.bmcl.2010.07.113 Mu-type opioid receptor 1
20727752 10.1016/j.bmcl.2010.07.113 Delta-type opioid receptor 1
24690494 10.1016/j.bmcl.2014.03.040 Kappa-type opioid receptor 1
24690494 10.1016/j.bmcl.2014.03.040 Mu-type opioid receptor 1
24690494 10.1016/j.bmcl.2014.03.040 Unchecked 1

Data from ChEMBL 36 via Core Engine