SCHEMBL2777976

SCHEMBL2777976

O=[N+]([O-])c1cccc(C(OC(c2ccccc2)c2cccc([N+](=O)[O-])c2[N+](=O)[O-])c2ccccc2)c1[N+](=O)[O-]

nearest known ligand 0.45

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.45
GPR35 Q9HC97 2/20 0.45
CYP1A2 P05177 2/20 0.42
ALDH1A1 P00352 6/20 0.41
TDP1 Q9NUW8 5/20 0.39
PTPRC P08575 1/20 0.38
S100A4 P26447 1/20 0.38
L3MBTL1 Q9Y468 2/20 0.37
HPGD P15428 1/20 0.37
HSD17B10 Q99714 1/20 0.37
NPC1 O15118 1/20 0.37
RECQL P46063 1/20 0.37
RAB9A P51151 1/20 0.37
MAPK1 P28482 1/20 0.36
CASP7 P55210 1/20 0.36

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
SCHEMBL384635 0.87 CYP1A2 (0.50) TSHRGPR35CYP1A2ALDH1A1TDP1
SCHEMBL11380771 0.83 IDO1 (0.44) TSHRGPR35CYP1A2ALDH1A1TDP1
SCHEMBL11510417 0.83 TDP1 (0.53) TSHRCYP1A2ALDH1A1TDP1L3MBTL1
SCHEMBL2777973 0.76 ALDH1A1 (0.54) TSHRGPR35CYP1A2ALDH1A1TDP1
SCHEMBL11343934 0.76 TSHR (0.57) TSHRGPR35CYP1A2ALDH1A1TDP1
SCHEMBL10483637 0.75 ALDH1A1 (0.44) TSHRCYP1A2ALDH1A1TDP1L3MBTL1
SCHEMBL27597732 0.75 IDO1 (0.44) TSHRCYP1A2ALDH1A1TDP1PTPRC
SCHEMBL11795966 0.73 TSHR (0.58) TSHRGPR35CYP1A2ALDH1A1TDP1
SCHEMBL11519652 0.73 ALDH1A1 (0.43) TSHRCYP1A2ALDH1A1TDP1HSD17B10
SCHEMBL4622230 0.73 CRHBP (0.41) TSHRGPR35CYP1A2ALDH1A1TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3271468-A1 DEAMINATION OF ORGANOPHOSPHORUS-NUCLEOSIDES Institut Univ. de Ciència i Tecnologia, S.A. (ES) 2018-01-24 EP disclosed
WO-2016146808-A1 DEAMINATION OF ORGANOPHOSPHORUS-NUCLEOSIDES INSTITUT UNIV. DE CIÈNCIA I TECNOLOGIA, S. A. (ES) 2016-09-22 WO disclosed
EP-3004036-A1 METHODS OF SYNTHESIS OF INGENOL AND INTERMEDIATES THEREOF Leo Laboratories Limited (IE) 2016-04-13 EP disclosed
WO-2014191457-A1 METHODS OF SYNTHESIS OF INGENOL AND INTERMEDIATES THEREOF LEO LABORATORIES LIMITED (IE) 2014-12-04 WO disclosed
US-20130004455-A1 POLY(ORGANOPHOSPHAZENE) COMPOSITION FOR BIOMATERIALS KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY (KR) 2013-01-03 US disclosed
US-8313771-B2 Phosphazene hydrogels with chemical corss-link, preparation method thereof and use thereof KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY (KR) 2012-11-20 US disclosed
US-20100297155-A1 PHOSPHAZENE HYDROGELS WITH CHEMICAL CORSS-LINK, PREPARATION METHOD THEREOF AND USE THEREOF DECA ITALIA S.R.L. (IT) 2010-11-25 US disclosed
EP-2155806-A1 PHOSPHAZENE HYDROGELS WITH CHEMICAL CORSS -LINK, PREPARATION METHOD THEREOF AND USE THEREOF Korea Institute of Science and Technology (KR) 2010-02-24 EP disclosed
WO-2008153278-A1 PHOSPHAZENE HYDROGELS WITH CHEMICAL CORSS -LINK, PREPARATION METHOD THEREOF AND USE THEREOF KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY (KR) 2008-12-18 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 (2 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-20130004455-A1 POLY(ORGANOPHOSPHAZENE) COMPOSITION FOR BIOMATERIALS PHOSPHO1, PGLS, PHYKPL TSHR 4580/4885GPR35 4606/4885CYP1A2 1942/4885
US-20100297155-A1 PHOSPHAZENE HYDROGELS WITH CHEMICAL CORSS-LINK, PREPARATION METHOD THEREOF AND USE THEREOF PRUNE1, PHYKPL, PAPSS1 TSHR 3405/4885GPR35 4804/4885CYP1A2 1121/4885

“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.