Details of the Drug

General Information of Drug (ID: DMR2LTC)

Drug Name
PGJ2
Synonyms 9-deoxy-delta-9-prostaglandin D2; prostaglandin J2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 334.4
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H30O4
IUPAC Name
(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
Canonical SMILES
CCCCC[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\\CCCC(=O)O)O
InChI
InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1
InChIKey
UQOQENZZLBSFKO-POPPZSFYSA-N
Cross-matching ID
PubChem CID
5280884
ChEBI ID
CHEMBL27485
CAS Number
60203-57-8
TTD ID
D0Y6OX
VARIDT ID
DR01472
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin D2 receptor (PTGDR) TTNVEIR PD2R_HUMAN Agonist [2]
Prostaglandin D2 receptor 2 (PTGDR2) TTQDMX5 PD2R2_HUMAN Agonist [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Poly polymerase 1 (PARP1) OT310QSG PARP1_HUMAN Protein Interaction/Cellular Processes [4]
Rho GDP-dissociation inhibitor 2 (ARHGDIB) OT9PD6CS GDIR2_HUMAN Protein Interaction/Cellular Processes [4]
Thyroglobulin (TG) OT3ELHIJ THYG_HUMAN Gene/Protein Processing [5]
Transcription factor Jun (JUN) OTCYBO6X JUN_HUMAN Gene/Protein Processing [6]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin D2 receptor (PTGDR) DTT PTGDR 7.32E-02 -0.05 -0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 1885).
2 Characterization of the recombinant human prostanoid DP receptor and identification of L-644,698, a novel selective DP agonist. Br J Pharmacol. 1998 Apr;123(7):1317-24.
3 Molecular pharmacology of the human prostaglandin D2 receptor, CRTH2. Br J Pharmacol. 2002 Dec;137(8):1163-72.
4 Prostaglandin D(2) and J(2) induce apoptosis in human leukemia cells via activation of the caspase 3 cascade and production of reactive oxygen species. Biochim Biophys Acta. 2005 Apr 15;1743(3):291-304.
5 15-Deoxy-Delta(12,14)-prostaglandin J(2) facilitates thyroglobulin production by cultured human thyrocytes. Am J Physiol Cell Physiol. 2000 Dec;279(6):C1859-69. doi: 10.1152/ajpcell.2000.279.6.C1859.
6 Dual function of troglitazone in ICAM-1 gene expression in human vascular endothelium. Biochem Biophys Res Commun. 2001 Apr 6;282(3):717-22. doi: 10.1006/bbrc.2001.4628.