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Compound Detail

CHEMBL4802039

JNJ-65355394
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CC(=O)Nc1ncc(CN2CCC[C@H](Cc3cc(C)nc(C)c3)C2)s1

Basic Information

ChEMBL ID CHEMBL4802039
Name JNJ-65355394
Phase Preclinical
Structure Type MOL
InChI Key CYFBRQHYEQKYHH-MRXNPFEDSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

358.5
MW (Da)
3.57
ALogP
5
HBA
1
HBD
58.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C19H26N4OS
MW 358.51
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.62

Activity Summary

IC50 2 meas. best 8.89
Ki 2 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein O-GlcNAcase
CHEMBL5921
IC50 8.89 8.65 1.3 2
Kappa-type opioid receptor
CHEMBL237
Ki 6.13 6.12 741.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein O-GlcNAcase IC50 = 1.3 nM 8.89 Fluorescence-based enzymatic assay -
Protein O-GlcNAcase IC50 = 3.9 nM 8.41 Cell-based OGA assay -
Kappa-type opioid receptor Ki = 741.31 nM 6.13 GPCRScan assay: inhibition of KOR -
Kappa-type opioid receptor Ki = 773.3 nM 6.11 GPCRScan assay: inhibition of KOR -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4800731 Unchecked 10
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL5303304 U2OS 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL5303304 Fibroblast 5
- 10.6019/CHEMBL4800731 Kappa-type opioid receptor 4
- 10.6019/CHEMBL5303304 HEK-293T 4
- 10.6019/CHEMBL4800731 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL4800731 Protein O-GlcNAcase 2
- 10.6019/CHEMBL4800731 Alpha-1A adrenergic receptor 2
- 10.6019/CHEMBL4800731 5-hydroxytryptamine receptor 1B 2
- 10.6019/CHEMBL4800731 5-hydroxytryptamine receptor 5A 2
- 10.6019/CHEMBL4800731 5-hydroxytryptamine receptor 6 2
- 10.6019/CHEMBL4800731 Delta-type opioid receptor 2
- 10.6019/CHEMBL4800731 5-hydroxytryptamine receptor 1A 2
- 10.6019/CHEMBL4800731 D(2) dopamine receptor 2
- 10.6019/CHEMBL4800731 5-hydroxytryptamine receptor 7 2
- 10.6019/CHEMBL4800731 Muscarinic acetylcholine receptor M3 2

Data from ChEMBL 36 via Core Engine