SCHEMBL4170723

SCHEMBL4170723

O=C([O-])c1cccc(C2=C(c3cc(F)ccc3OCc3c(F)cccc3Cl)CCC2)n1.[Na+]

nearest known ligand 0.64

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 10)

geneUniProtsupporting neighboursconfidence
PTGS1 known ✓ P23219 1/20 0.43
PTGER1 P34995 19/20 0.64
CYP2C9 P11712 6/20 0.64
CYP2C19 P33261 4/20 0.64
CYP3A4 P08684 3/20 0.64
DHODH Q02127 1/20 0.47
CYP1A2 P05177 3/20 0.45
TBXA2R P21731 1/20 0.43
PTGER3 P43115 1/20 0.43
PTGER2 P43116 1/20 0.43

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
SCHEMBL4150938 0.94 PTGER1 (0.61) PTGER1CYP2C9CYP2C19CYP3A4CYP1A2
SCHEMBL13697252 0.93 PTGER1 (0.73) PTGER1CYP2C9CYP2C19CYP3A4DHODH
SCHEMBL4453486 0.89 PTGER1 (0.61) PTGER1CYP2C9CYP2C19CYP3A4CYP1A2
SCHEMBL4156870 0.89 PTGER1 (0.63) PTGER1CYP2C9CYP2C19CYP3A4CYP1A2
SCHEMBL4165722 0.89 PTGER1 (0.65) PTGER1CYP2C9CYP2C19CYP3A4CYP1A2
SCHEMBL4156997 0.88 PTGER1 (0.68) PTGER1CYP2C9CYP2C19CYP3A4CYP1A2
SCHEMBL13697251 0.87 PTGER1 (0.73) PTGER1CYP2C9CYP2C19CYP3A4DHODH
SCHEMBL4167269 0.87 PTGER1 (0.81) PTGER1CYP2C9CYP2C19CYP3A4CYP1A2
SCHEMBL4157009 0.86 PTGER1 (0.67) PTGER1CYP2C9CYP2C19CYP3A4CYP1A2
SCHEMBL4150302 0.86 PTGER1 (0.76) PTGER1CYP2C9CYP2C19CYP3A4DHODH

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090227591-A1 Cyclopentene compounds GLAXO GROUP LIMITED (GB) 2009-09-10 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 (1 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-20090227591-A1 Cyclopentene compounds C1R, CYP1B1, ADORA2B PTGS1 908/4885PTGER1 246/4885CYP2C9 5/4885

“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.