SCHEMBL4163564

SCHEMBL4163564

O=C([O-])c1cc(C2=C(c3cc(C(F)(F)F)cnc3OCc3ccc(F)cc3)CCC2)ccc1F.[Na+]

nearest known ligand 0.46

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 9)

geneUniProtsupporting neighboursconfidence
PTGS2 known ✓ P35354 3/20 0.38
PTGS1 known ✓ P23219 1/20 0.37
PTGER1 P34995 11/20 0.46
CYP2C9 P11712 3/20 0.46
LRRK2 Q5S007 4/20 0.40
SRPK3 Q9UPE1 1/20 0.40
CNR1 P21554 1/20 0.36
CNR2 P34972 1/20 0.36
MRGPRX4 Q96LA9 1/20 0.35

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
SCHEMBL4158455 0.93 PTGER1 (0.53) PTGER1CYP2C9LRRK2PTGS2MRGPRX4
SCHEMBL13697211 0.91 PTGER1 (0.51) PTGER1CYP2C9LRRK2SRPK3PTGS2
SCHEMBL4163567 0.90 PTGER1 (0.51) PTGER1CYP2C9LRRK2SRPK3PTGS2
SCHEMBL4163455 0.90 PTGER1 (0.47) PTGER1CYP2C9PTGS2PTGS1
SCHEMBL4150643 0.87 PTGER1 (0.46) PTGER1CYP2C9LRRK2SRPK3PTGS2
SCHEMBL4156657 0.87 PTGER1 (0.51) PTGER1CYP2C9PTGS2PTGS1MRGPRX4
SCHEMBL13697196 0.85 PTGER1 (0.55) PTGER1CYP2C9LRRK2MRGPRX4
SCHEMBL4158458 0.84 PTGER1 (0.54) PTGER1CYP2C9LRRK2MRGPRX4
SCHEMBL13697210 0.81 PTGER1 (0.51) PTGER1CYP2C9PTGS2PTGS1
SCHEMBL4155833 0.81 PTGER1 (0.42) PTGER1CYP2C9PTGS2PTGS1MRGPRX4

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 PTGS2 1333/4885PTGS1 908/4885PTGER1 246/4885

“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.