SCHEMBL12470587

SCHEMBL12470587

O=C([O-])c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)c(F)c1.[Na+]

nearest known ligand 0.67

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 3)

geneUniProtsupporting neighboursconfidence
PPARG known ✓ P37231 2/20 0.64
RORC P51449 18/20 0.67
CYP3A4 P08684 1/20 0.67

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
SCHEMBL17184046 0.91 RORC (0.80) RORCCYP3A4PPARG
SCHEMBL17184050 0.90 RORC (0.79) RORCCYP3A4PPARG
SCHEMBL12470351 0.89 RORC (0.83) RORCCYP3A4PPARG
SCHEMBL12471422 0.87 RORC (0.68) RORCCYP3A4
SCHEMBL12470421 0.87 RORC (0.84) RORCCYP3A4PPARG
SCHEMBL12470433 0.86 RORC (0.81) RORCPPARG
SCHEMBL12470397 0.84 RORC (0.83) RORCCYP3A4PPARG
SCHEMBL12470659 0.83 RORC (0.77) RORCCYP3A4PPARG
SCHEMBL12470666 0.83 RORC (0.69) RORCCYP3A4PPARG
SCHEMBL17977587 0.82 RORC (0.84) RORCCYP3A4PPARG

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2683693-B1 RORGAMMAT INHIBITORS MERCK SHARP & DOHME (US) 2017-04-05 EP claimed
US-9603838-B2 RORgammaT inhibitors MERCK SHARP & DOHME CORP. (US) 2017-03-28 US claimed
US-20150297566-A1 RORgammaT INHIBITORS MERCK SHARP & DOHME LLC 2015-10-22 US claimed
US-20140038942-A1 RORgammaT INHIBITORS MERCK SHARP & DOHME B.V. (NL) 2014-02-06 US claimed
EP-2683693-A1 RORGAMMAT INHIBITORS Merck Sharp & Dohme Corp. (US) 2014-01-15 EP claimed
WO-2012106995-A1 RORGAMMAT INHIBITORS MERCK SHARP & DOHME CORP. (US) 2012-08-16 WO claimed
US-9884043-B2 RORgammaT inhibitors MERCK SHARP & DOHME CORP. (US) 2018-02-06 US disclosed
US-20170340610-A1 RORgammaT INHIBITORS MERCK SHARP & DOHME LLC 2017-11-30 US disclosed
EP-2683693-B1 RORGAMMAT INHIBITORS MERCK SHARP & DOHME (US) 2017-04-05 EP disclosed
US-9603838-B2 RORgammaT inhibitors MERCK SHARP & DOHME CORP. (US) 2017-03-28 US disclosed
US-20150297566-A1 RORgammaT INHIBITORS MERCK SHARP & DOHME LLC 2015-10-22 US disclosed
US-9095583-B2 RORgammaT inhibitors MERCK SHARP & DOHME CORP. (US) 2015-08-04 US disclosed
US-20140038942-A1 RORgammaT INHIBITORS MERCK SHARP & DOHME B.V. (NL) 2014-02-06 US disclosed
EP-2683693-A1 RORGAMMAT INHIBITORS Merck Sharp & Dohme Corp. (US) 2014-01-15 EP disclosed
WO-2012106995-A1 RORGAMMAT INHIBITORS MERCK SHARP & DOHME CORP. (US) 2012-08-16 WO 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 (3 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-20150297566-A1 RORgammaT INHIBITORS RORB, RORC, RORA PPARG 90/4885RORC 2/4885CYP3A4 2096/4885
US-20170340610-A1 RORgammaT INHIBITORS RORB, RORC, RORA PPARG 103/4885RORC 2/4885CYP3A4 2137/4885
US-20140038942-A1 RORgammaT INHIBITORS RORB, RORC, RORA PPARG 103/4885RORC 2/4885CYP3A4 2137/4885

“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.