SCHEMBL449256

SCHEMBL449256

O=[N+]([O-])c1ccc(C(F)(F)F)c(O)c1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GPR35 Q9HC97 3/20 0.56
ALDH1A1 P00352 5/20 0.52
TSHR P16473 2/20 0.52
HPGD P15428 2/20 0.52
MAPK1 P28482 2/20 0.52
TP53 P04637 1/20 0.52
SMN1; SMN2 Q16637 1/20 0.52
GAA P10253 1/20 0.50
THRB P10828 1/20 0.50
ERN1 O75460 1/20 0.47
P2RX1 P51575 1/20 0.47
TMPRSS4 Q9NRS4 1/20 0.47
PDE7A Q13946 1/20 0.47
POLB P06746 2/20 0.44
ALOX15 P16050 2/20 0.44
MEN1 O00255 2/20 0.44
KMT2A Q03164 2/20 0.44
RORC P51449 1/20 0.44
NPC1 O15118 1/20 0.44
RAB9A P51151 1/20 0.44

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
SCHEMBL447286 0.86 GPR35 (0.53) GPR35ALDH1A1TSHRHPGDMAPK1
SCHEMBL1549743 0.85 ALDH1A1 (0.56) GPR35ALDH1A1TSHRHPGDMAPK1
SCHEMBL11300673 0.84 ALDH1A1 (0.55) GPR35ALDH1A1TSHRHPGDMAPK1
SCHEMBL1999857 0.82 PDE7A (0.54) ALDH1A1TSHRMAPK1PDE7APOLB
SCHEMBL397097 0.81 SMN1; SMN2 (0.59) GPR35ALDH1A1TSHRHPGDMAPK1
SCHEMBL8147133 0.79 ALDH1A1 (0.58) GPR35ALDH1A1TSHRHPGDMAPK1
SCHEMBL30619304 0.79 ALDH1A1 (0.53) ALDH1A1TSHRGAAPDE7APOLB
SCHEMBL1010657 0.79 ALDH1A1 (0.53) ALDH1A1TSHRGAAPDE7APOLB
SCHEMBL8952445 0.79 RORC (0.51) GPR35ALDH1A1MAPK1P2RX1TMPRSS4
SCHEMBL2015323 0.79 ALDH1A1 (0.57) GPR35ALDH1A1MAPK1TP53GAA

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 110 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2382197-B1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMA (US) 2016-10-05 EP disclosed
EP-2382197-B1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMA (US) 2016-10-05 EP disclosed
EP-2184285-B1 HETEROCYCLIC COMPOUND AND USE THEREOF TAKEDA PHARMACEUTICAL (JP) 2015-11-04 EP disclosed
US-8999976-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-04-07 US disclosed
US-8999976-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-04-07 US disclosed
US-8999976-B2 Modulators of cystic fibrosis transmembrane conductance regulator VERTEX PHARMACEUTICALS INCORPORATED (US) 2015-04-07 US disclosed
US-20140343098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-11-20 US disclosed
US-20140343098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-11-20 US disclosed
US-20140343098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-11-20 US disclosed
US-20140235625-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-08-21 US disclosed
US-20030195230-A1 Substituted amine derivatives and methods of use AMGEN INC. 2003-10-16 US disclosed
US-20030134836-A1 Substituted arylamine derivatives and methods of use AMGEN INC. 2003-07-17 US disclosed
US-20030125339-A1 Substituted alkylamine derivatives and methods of use AMGEN INC. 2003-07-03 US disclosed
US-20020147198-A1 Substituted arylamine derivatives and methods of use AMGEN INC. 2002-10-10 US disclosed
WO-2002068406-A2 SUBSTITUTED AMINE DERIVATIVES AND THEIR USE FOR THE TREATMENT OF ANGIOGENESIS AMGEN INC. (US) 2002-09-06 WO disclosed
WO-2002066470-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE AMGEN INC. (US) 2002-08-29 WO disclosed
WO-2002055501-A2 N-PYRIDYL CARBOXAMIDE DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM AMGEN INC (US) 2002-07-18 WO disclosed
EP-0859607-A4 GUANIDINO PROTEASE INHIBITORS DIMENSIONAL PHARM INC (US) 1999-05-06 EP disclosed
EP-0859607-A1 GUANIDINO PROTEASE INHIBITORS 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 1998-08-26 EP disclosed
WO-1997011693-A1 GUANIDINO PROTEASE INHIBITORS 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 1997-04-03 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 (6 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-20140343098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 GPR35 1346/4885ALDH1A1 2165/4885TSHR 2753/4885
US-20030125339-A1 Substituted alkylamine derivatives and methods of use AADAC, NAT1, PIGO GPR35 224/4885ALDH1A1 261/4885TSHR 3229/4885
US-20140235625-A1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR CFTR, ABCB1, ABCC2 GPR35 551/4885ALDH1A1 3054/4885TSHR 1745/4885
US-20030134836-A1 Substituted arylamine derivatives and methods of use NAT1, AADAC, AHR GPR35 281/4885ALDH1A1 178/4885TSHR 2541/4885
US-20020147198-A1 Substituted arylamine derivatives and methods of use NAT1, AADAC, AHR GPR35 281/4885ALDH1A1 178/4885TSHR 2541/4885
US-20030195230-A1 Substituted amine derivatives and methods of use MAOB, HNMT, FLT4 GPR35 785/4885ALDH1A1 192/4885TSHR 3190/4885

“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.