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Compound Detail

CHEMBL575508

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CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL575508
Phase Preclinical
Structure Type MOL
InChI Key OHIFKDNMHSXJFA-XAOJMSMDSA-N
6
Targets
11
Activities
1
Assay Types
15
PK Parameters
20
Publications
0
Known Names

Molecular Properties

479.7
MW (Da)
3.89
ALogP
5
HBA
3
HBD
76.0
PSA (Ų)
0.59
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 C29H41N3O3
MW 479.67
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.45

Activity Summary

Ki 11 meas. best 10.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 10.28 10.28 0.1 2
Kappa-type opioid receptor
CHEMBL237
 Ki 9.81 9.405 0.2 2
Mu-type opioid receptor
CHEMBL233
 Ki 8.05 7.78 8.9 2
Mu-type opioid receptor
CHEMBL270
 Ki 7.43 7.43 37.0 2
Delta-type opioid receptor
CHEMBL236
 Ki 6.93 6.93 118.0 1
Delta-type opioid receptor
CHEMBL269
 Ki 6.21 6.21 616.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ke 12.7 nM Cavia porcellus
Ke 300.0 nM Cavia porcellus
Ke 0.37 nM Cavia porcellus
Ke 8.92 nM -
Ke 120.0 nM -
Ke 0.1 nM -
Ke 210.0 nM Homo sapiens
Ke 491.0 nM Homo sapiens
Ke 0.16 nM Homo sapiens
Ke 0.37 nM Cavia porcellus
Ke 12.7 nM Cavia porcellus
Ke 300.0 nM Cavia porcellus
Ke 210.0 nM Homo sapiens
Ke 491.0 nM Homo sapiens
Ke 0.16 nM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.053 nM 10.28 Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain 12825951
Kappa-type opioid receptor Ki = 0.053 nM 10.28 Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membr... 29107424
Kappa-type opioid receptor Ki = 0.153 nM 9.81 Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in ... 21958337
Kappa-type opioid receptor Ki = 1.01 nM 9.0 Binding affinity towards human cloned Opioid receptor kappa 1 using [3H]U-69593 12825951
Mu-type opioid receptor Ki = 8.86 nM 8.05 Binding affinity towards human cloned Opioid receptor mu 1 using [3H]DAMGO 12825951
Mu-type opioid receptor Ki = 30.8 nM 7.51 Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO... 21958337
Mu-type opioid receptor Ki = 37.0 nM 7.43 Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain tissue 12825951
Mu-type opioid receptor Ki = 37.0 nM 7.43 Displacement of [3H]DAMGO from mu-opioid receptor in rat brain membranes after 2... 29107424
Delta-type opioid receptor Ki = 118.0 nM 6.93 Binding affinity towards human cloned Opioid receptor delta 1 using [3H]Cl-DPDPE 12825951
Delta-type opioid receptor Ki = 616.0 nM 6.21 Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain tissue 12825951
Delta-type opioid receptor Ki = 616.0 nM 6.21 Displacement of [3H]DADLE from delta-opioid receptor in rat brain membranes afte... 29107424

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 Opioid receptors; delta & kappa 4
21958337 10.1021/jm200789r Unchecked 4
12825951 10.1021/jm030094y Mu-type opioid receptor 4
21958337 10.1021/jm200789r Mu-type opioid receptor 3
21958337 10.1021/jm200789r Delta-type opioid receptor 3
21958337 10.1021/jm200789r Kappa-type opioid receptor 3
19954245 10.1021/jm900756t Unchecked 2
29107424 10.1016/j.ejmech.2017.10.012 Unchecked 2
30117738 10.1021/acs.jmedchem.8b00673 Unchecked 2
19954245 10.1021/jm900756t Kappa-type opioid receptor 1
19954245 10.1021/jm900756t Delta-type opioid receptor 1
19954245 10.1021/jm900756t Mu-type opioid receptor 1
21958337 10.1021/jm200789r Striatum 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
30117738 10.1021/acs.jmedchem.8b00673 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine