SCHEMBL447286

SCHEMBL447286

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

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GPR35 Q9HC97 3/20 0.53
ALDH1A1 P00352 6/20 0.49
TSHR P16473 2/20 0.49
HPGD P15428 2/20 0.49
MAPK1 P28482 2/20 0.49
SMN1; SMN2 Q16637 2/20 0.49
TP53 P04637 1/20 0.49
GAA P10253 1/20 0.47
THRB P10828 1/20 0.47
ERN1 O75460 1/20 0.45
ALOX15 P16050 3/20 0.42
P2RX1 P51575 1/20 0.42
TMPRSS4 Q9NRS4 1/20 0.42
HIF1A Q16665 2/20 0.41
TDP1 Q9NUW8 2/20 0.41
MEN1 O00255 2/20 0.41
KMT2A Q03164 2/20 0.41
L3MBTL1 Q9Y468 2/20 0.41
KDM4E B2RXH2 1/20 0.41
TTR P02766 1/20 0.41

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
SCHEMBL1530220 0.86 ALDH1A1 (0.53) GPR35ALDH1A1TSHRHPGDMAPK1
SCHEMBL449256 0.86 GPR35 (0.56) GPR35ALDH1A1TSHRHPGDMAPK1
SCHEMBL447382 0.79 ALDH1A1 (0.56) GPR35ALDH1A1TSHRSMN1; SMN2ALOX15
SCHEMBL397097 0.79 SMN1; SMN2 (0.59) GPR35ALDH1A1TSHRHPGDMAPK1
SCHEMBL15325685 0.77 TDP1 (0.52) ALDH1A1TSHRGAATHRBALOX15
SCHEMBL446463 0.76 HTT (0.57) ALDH1A1SMN1; SMN2GAATDP1MEN1
SCHEMBL447203 0.76 ALDH1A1 (0.38) ALDH1A1TSHRHIF1ATDP1MEN1
SCHEMBL1549743 0.75 ALDH1A1 (0.56) GPR35ALDH1A1TSHRHPGDMAPK1
SCHEMBL11300673 0.74 ALDH1A1 (0.55) GPR35ALDH1A1TSHRHPGDMAPK1
4-Nitrocatechol SCHEMBL11765698 0.73 TSHR (0.69) GPR35ALDH1A1TSHRHPGDMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8642624-B2 Substituted alkylamine derivatives and methods of use AMGEN INC. (US) 2014-02-04 US disclosed
US-20130273004-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE AMGEN INC (US) 2013-10-17 US disclosed
EP-1537084-B1 SUBSTITUTED 2-ALKYLAMINE NICOTINIC AMIDE DERIVATIVES AND USE THERE OF AMGEN INC (US) 2013-08-21 EP disclosed
US-8247556-B2 Method for preparing 6-substituted-7-aza-indoles AMGEN INC. (US) 2012-08-21 US disclosed
US-8247430-B2 Substituted aryl-amine derivatives and methods of use AMGEN INC. (US) 2012-08-21 US disclosed
EP-1971604-B1 PYRROLO-PYRIDINE DERIVATIVES FOR THE TREATMENT OF CANCER DISEASES AMGEN INC (US) 2012-08-01 EP disclosed
US-20120065185-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE AMGEN INC. (US) 2012-03-15 US disclosed
US-8058445-B2 Substituted pyridinecarboxamides for the treatment of cancer AMGEN INC. (US) 2011-11-15 US disclosed
EP-2311829-A1 Substituted alkylamine derivatives and methods of use Amgen Inc. (US) 2011-04-20 EP disclosed
US-7687643-B2 Process for preparing 3,3-dimethylindolines AMGEN INC. (US) 2010-03-30 US disclosed
EP-1358184-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE Amgen Inc. (US) 2003-11-05 EP disclosed
EP-1358161-A2 N-PYRIDYL CARBOXAMIDE DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM Amgen Inc. (US) 2003-11-05 EP disclosed
US-20030203922-A1 Substituted amine derivatives and methods of use AMGEN INC. 2003-10-30 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

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

For each of this compound's patents that has machine-readable text (7 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-20030125339-A1 Substituted alkylamine derivatives and methods of use AADAC, NAT1, PIGO GPR35 224/4885ALDH1A1 261/4885TSHR 3229/4885
US-20130273004-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE AADAC, NAT1, PIGO GPR35 145/4885ALDH1A1 327/4885TSHR 2895/4885
US-20030134836-A1 Substituted arylamine derivatives and methods of use NAT1, AADAC, AHR GPR35 281/4885ALDH1A1 178/4885TSHR 2541/4885
US-20030203922-A1 Substituted amine derivatives and methods of use MAOB, HNMT, FLT4 GPR35 785/4885ALDH1A1 192/4885TSHR 3190/4885
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
US-20120065185-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE AADAC, NAT1, PIGO GPR35 145/4885ALDH1A1 327/4885TSHR 2895/4885

“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.