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Compound Detail

CHEMBL415247

JDTIC
Phase I
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Phase I
CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL415247
Name JDTIC
Phase Phase I
Structure Type MOL
InChI Key ZLVXBBHTMQJRSX-VMGNSXQWSA-N

Known Names

Jdtic Rti-jdtic
11
Targets
29
Activities
3
Assay Types
30
PK Parameters
20
Publications
2
Known Names
1
Indications

Molecular Properties

465.6
MW (Da)
3.55
ALogP
5
HBA
4
HBD
84.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C28H39N3O3
MW 465.64
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.58

Indications

Cocaine-Related Disorders

Activity Summary

Ki 24 meas. best 11.0
EC50 4 meas. best 8.3
Kd 1 meas. best 10.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 11.0 10.285 0.0 4
Cavia porcellus
CHEMBL369
 Ki 10.7 9.685 0.0 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 10.7 10.095 0.0 4
Kappa-type opioid receptor
CHEMBL237
 Kd 10.46 10.46 0.0 1
Kappa-type opioid receptor
CHEMBL3614
 Ki 9.49 9.49 0.3 1
Mu-type opioid receptor
CHEMBL233
 Ki 9.02 8.4533 1.0 3
Mu-type opioid receptor
CHEMBL270
 Ki 8.67 8.51 2.2 3
Mu-type opioid receptor
CHEMBL4354
 Ki 8.67 8.67 2.2 1
c-Jun N-terminal kinase, JNK
CHEMBL2096667
 EC50 8.3 8.3 5.0 1
Kappa-type opioid receptor
CHEMBL237
 EC50 8.22 8.22 6.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.53 7.2333 29.6 3
Mu-type opioid receptor
CHEMBL233
 EC50 6.92 6.92 120.0 1
Delta-type opioid receptor
CHEMBL269
 Ki 6.52 6.52 301.0 2
Delta-type opioid receptor
CHEMBL236
 EC50 6.42 6.42 380.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 5.05 5.05 8820.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 3.42 nM Cavia porcellus
Ke 100.0 nM Cavia porcellus
Ke 0.006 nM Cavia porcellus
Ke 2.16 nM Cavia porcellus
Ke 300.0 nM Cavia porcellus
Ke 0.02 nM Cavia porcellus
Ke 3.41 nM -
Ke 79.3 nM -
Ke 0.01 nM -
Ke 3.41 nM Homo sapiens
Ke 79.3 nM Homo sapiens
Ke 0.01 nM Homo sapiens
Ke 25.0 nM Homo sapiens
Ke 76.0 nM Homo sapiens
Ke 0.02 nM Homo sapiens
Ke 25.0 nM Homo sapiens
Ke 76.0 nM Homo sapiens
Ke 0.02 nM Homo sapiens
Ke 25.0 nM Homo sapiens
Ke 76.0 nM Homo sapiens
Ke 0.02 nM Homo sapiens
Ke 25.1 nM Homo sapiens
Ke 76.4 nM Homo sapiens
Ke 0.02 nM Homo sapiens
Ke 3.41 nM -
Ke 79.3 nM -
Ke 0.01 nM -
Ke 25.1 nM Homo sapiens
Ke 76.4 nM Homo sapiens
Ke 0.02 nM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.01 nM 11.0 Antagonist activity at kappa opioid receptor (unknown origin) assessed as stimul... 29107424
Cavia porcellus Ki = 0.02 nM 10.7 Functional antagonism was obtained by the ability of compound to inhibit stimula... 14761209
Kappa-type opioid receptor Ki = 0.02 nM 10.7 Antagonist activity at kappa opioid receptor in guinea pig caudate assessed as i... 24690494
Kappa-type opioid receptor Ki = 0.02 nM 10.7 Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membr... 29107424
Kappa-type opioid receptor Ki = 0.03 nM 10.52 Antagonist activity at kappa opioid receptor (unknown origin) 25513968
Kappa-type opioid receptor Kd = 0.03467 nM 10.46 Antagonist activity at human KOR assessed as inhibition of U69593-stimulated [35... 23360448
Kappa-type opioid receptor Ki = 0.0591 nM 10.23 Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in ... 21958337
Kappa-type opioid receptor Ki = 0.32 nM 9.49 Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain 12825951
Kappa-type opioid receptor Ki = 0.32 nM 9.49 Binding affinity of compound for Opioid receptor kappa 1 was determined using [3... 14761209
Kappa-type opioid receptor Ki = 0.32 nM 9.49 Displacement of [3H]U69593 from rat recombinant kappa opioid receptor expressed ... 25513968
Kappa-type opioid receptor Ki = 0.41 nM 9.39 Binding affinity towards human cloned Opioid receptor kappa 1 using [3H]U-69593 12825951
Mu-type opioid receptor Ki = 0.96 nM 9.02 Binding affinity towards human cloned Opioid receptor mu 1 using [3H]DAMGO 12825951
Mu-type opioid receptor Ki = 2.16 nM 8.67 Displacement of [3H]DAMGO from mu-opioid receptor in rat brain membranes after 2... 29107424
Mu-type opioid receptor Ki = 2.16 nM 8.67 Antagonist activity at mu opioid receptor in guinea pig caudate assessed as inhi... 24690494
Cavia porcellus Ki = 2.16 nM 8.67 Functional antagonism was obtained by the ability of compound to inhibit stimula... 14761209
Mu-type opioid receptor Ki = 3.73 nM 8.43 Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain tissue 12825951
Mu-type opioid receptor Ki = 3.73 nM 8.43 Binding affinity of compound for Opioid receptor mu 1 was determined using [3H]D... 14761209
Mu-type opioid receptor Ki = 4.0 nM 8.4 Displacement of [3H]diprenorphine from human recombinant mu opioid receptor expr... 25513968
c-Jun N-terminal kinase, JNK EC50 = 5.0 nM 8.3 Increase of JNK phosphorylation in U50488 treated HEK293 cells expressing GFP ta... 17702750
Kappa-type opioid receptor EC50 = 6.0 nM 8.22 Agonist activity at human recombinant kappa opioid receptor expressed in CHO cel... 20568781

Literature References

PubMed DOI Target Context # Activities
20568781 10.1021/jm1004978 Delta-type opioid receptor 4
20568781 10.1021/jm1004978 Mu-type opioid receptor 4
26342544 10.1016/j.bmc.2015.08.025 No relevant target 4
12825951 10.1021/jm030094y Mu-type opioid receptor 4
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
29107424 10.1016/j.ejmech.2017.10.012 Unchecked 4
20568781 10.1021/jm1004978 Kappa-type opioid receptor 4
21958337 10.1021/jm200789r Unchecked 4
28288109 10.1038/nchembio.2334 Mas-related G-protein coupled receptor member X2 4
25513968 10.1016/j.ejmech.2014.12.016 Unchecked 4
21958337 10.1021/jm200789r Delta-type opioid receptor 3
21958337 10.1021/jm200789r Mu-type opioid receptor 3
30117738 10.1021/acs.jmedchem.8b00673 ADMET 3
17702750 10.1074/jbc.m705540200 c-Jun N-terminal kinase, JNK 3
14761209 10.1021/jm030467v Cavia porcellus 3
30032602 10.1021/acs.jmedchem.8b00674 ADMET 3
21958337 10.1021/jm200789r Kappa-type opioid receptor 3

Data from ChEMBL 36 via Core Engine