SCHEMBL2953564

SCHEMBL2953564

O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCC2CCCCC2)n1.[Na+]

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Known targets — ChEMBL curated mechanism

ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
PTGS1 known ✓ P23219 2/20 0.64
PTGER1 P34995 20/20 1.00
CYP1A2 P05177 4/20 0.66
CYP2C9 P11712 4/20 0.66
TBXA2R P21731 2/20 0.64
CYP2C19 P33261 2/20 0.64
PTGER3 P43115 2/20 0.64
PTGER2 P43116 2/20 0.64

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL2953241 0.99 PTGER1 (1.00) PTGER1CYP1A2CYP2C9TBXA2RPTGS1
SCHEMBL2960857 0.95 PTGER1 (1.00) PTGER1CYP1A2CYP2C9TBXA2RPTGS1
SCHEMBL13239374 0.91 PTGER1 (0.85) PTGER1CYP1A2CYP2C9TBXA2RPTGS1
SCHEMBL13239371 0.90 PTGER1 (0.84) PTGER1CYP1A2CYP2C9TBXA2RPTGS1
SCHEMBL2950174 0.86 PTGER1 (0.77) PTGER1CYP1A2CYP2C9
SCHEMBL2963288 0.85 PTGER1 (0.77) PTGER1CYP1A2CYP2C9
SCHEMBL2964531 0.85 PTGER1 (0.76) PTGER1CYP1A2CYP2C9TBXA2RPTGS1
SCHEMBL13239373 0.85 PTGER1 (0.84) PTGER1CYP1A2CYP2C9TBXA2RPTGS1
SCHEMBL5119640 0.82 PTGER1 (0.71) PTGER1CYP1A2CYP2C9TBXA2RPTGS1
SCHEMBL2958946 0.81 PTGER1 (0.76) PTGER1CYP1A2CYP2C9

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7759369-B2 Pyridine compounds for the treatment of prostaglandin mediated diseases GLAXO GROUP LIMITED (GB) 2010-07-20 US disclosed
US-20100137378-A1 Pyridine Compounds For The Treatment Of Prostaglandin Mediated Diseases GLAXO GROUP LIMITED (GB) 2010-06-03 US disclosed
EP-2053042-A1 Pyridine compounds for the treatment of prostaglandin mediated diseases Glaxo Group Limited (GB) 2009-04-29 EP disclosed
EP-1833795-B1 PYRIDINE COMPOUNDS FOR THE TREATMENT OF PROSTAGLANDIN MEDIATED DISEASES GLAXO GROUP LTD (GB) 2009-03-04 EP disclosed
US-20080249138-A1 Pyridine Compounds For The Treatment Of Prostaglandin Mediated Diseases MARTIN PAUL GIBLIN GERARD 2008-10-09 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20100137378-A1 Pyridine Compounds For The Treatment Of Prostaglandin Mediated Diseases PTGER1, PTGDR, PTGER2 PTGS1 14/4885PTGER1 1/4885CYP1A2 241/4885
US-20080249138-A1 Pyridine Compounds For The Treatment Of Prostaglandin Mediated Diseases PTGER1, PTGDR, PTGER4 PTGS1 11/4885PTGER1 1/4885CYP1A2 140/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.