SCHEMBL3278518

SCHEMBL3278518

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

nearest known ligand 0.46

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.46
GPR35 Q9HC97 3/20 0.44
CASP6 P55212 1/20 0.43
TSHR P16473 4/20 0.41
VCAM1 P19320 1/20 0.41
CTSD P07339 1/20 0.40
DTYMK P23919 1/20 0.39
TXNRD1 Q16881 1/20 0.39
TXNRD3 Q86VQ6 1/20 0.39
TXNRD2 Q9NNW7 1/20 0.39
TDP1 Q9NUW8 1/20 0.38
CES2 O00748 1/20 0.38
MAPK1 P28482 1/20 0.37

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
SCHEMBL304470 0.84 CASP6 (0.55) ALDH1A1GPR35CASP6TSHRDTYMK
SCHEMBL11777964 0.84 GPR35 (0.47) ALDH1A1GPR35CASP6TSHRVCAM1
SCHEMBL267327 0.83 GPR35 (0.56) ALDH1A1GPR35TSHRCTSDTDP1
SCHEMBL27501298 0.82 CASP6 (0.53) ALDH1A1GPR35CASP6TSHRDTYMK
Potassium Ion SCHEMBL7994233 0.81 GPR35 (0.44) ALDH1A1GPR35CASP6TSHRVCAM1
SCHEMBL5576910 0.81 LMNA (0.46) ALDH1A1GPR35CASP6TSHRCTSD
SCHEMBL28375801 0.81 GPR35 (0.42) ALDH1A1GPR35CASP6TSHRVCAM1
SCHEMBL11795768 0.81 CA1 (0.46) ALDH1A1GPR35CASP6TSHRVCAM1
Lithium Ion SCHEMBL29241856 0.81 GPR35 (0.44) ALDH1A1GPR35CASP6TSHRVCAM1
SCHEMBL27676211 0.80 TSHR (0.38) ALDH1A1GPR35CASP6TSHRVCAM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-5271374-A None JP disclosed
CN-101784554-B Novel amide group-containing siloxane amine compound SONY CHEM & INF DEVICE CORP 2013-07-17 CN disclosed
US-8193295-B2 Amide group-containing siloxane amine compound SONY CHEMICAL & INFORMATION DEVICE CORPORATION (JP) 2012-06-05 US disclosed
CN-101784554-A Novel amide group-containing siloxane amine compound SONY CHEM & INF DEVICE CORP 2010-07-21 CN disclosed
US-20100137547-A1 NOVEL AMIDE GROUP-CONTAINING SILOXANE AMINE COMPOUND SONY CHEMICAL & INFORMATON DEVICE CORPORATION (JP) 2010-06-03 US disclosed
US-20100089271-A1 NOVEL EXPLOSIVES QINETIQ LIMITED (GB) 2010-04-15 US disclosed
EP-2125674-A2 EXPLOSIVE LIQUID CRYSTAL COMPOUNDS QINETIQ LIMITED (GB) 2009-12-02 EP disclosed
WO-2008102111-A2 EXPLOSIVE LIQUID CRYSTAL COMPOUNDS QINETIQ LIMITED (GB) 2008-08-28 WO disclosed
EP-0538850-B1 New polyurea resins and their preparation and use IHARA CHEMICAL IND CO (JP) 1997-01-22 EP disclosed
US-5319058-A Improved heat resistance when polyisocyanate component is a combination of an aliphatic diisocyanate and a cyclic trimer of an aliphatic polyisocyanate IHARA CHEMICAL INDUSTRY CO., LTD. (JP) 1994-06-07 US disclosed
EP-0279376-B1 Process for producing polyurea resin IHARA CHEMICAL IND CO (JP) 1993-11-03 EP disclosed
JP-H05271374-A POLYUREA ELASTOMER BANDO CHEM IND LTD 1993-10-19 JP disclosed
EP-0538850-A2 New polyurea resins and their preparation and use IHARA CHEMICAL INDUSTRY Co., Ltd. (JP) 1993-04-28 EP disclosed
US-5086153-A Reacting aromatic polyamine, specific aminobenzoate derivative and polyisocyanate IHARA CHEMICAL INDUSTRY CO., LTD. (JP) 1992-02-04 US disclosed
US-5039775-A Process for producing polyurea resin IHARA CHEMICAL INDUSTRY CO., LTD. (JP) 1991-08-13 US disclosed
EP-0279376-A2 Process for producing polyurea resin IHARA CHEMICAL INDUSTRY Co., Ltd. (JP) 1988-08-24 EP disclosed
EP-0001797-B1 PROCESS FOR THE ISOLATION OF CEPHALOSPORIN C, ITS SALTS AND ITS DERIVATIVES, FROM CULTURE MEDIA AND SOLUTIONS HOECHST AKTIENGESELLSCHAFT (DE) 1981-06-17 EP disclosed
US-4204058-A Process for obtaining cephalosporin C and the salts and derivatives thereof from culture filtrates or culture solutions HOECHST AKTIENGESELLSCHAFT (DE) 1980-05-20 US disclosed
EP-0001797-A1 Process for the isolation of cephalosporin C, its salts and its derivatives, from culture media and solutions HOECHST AKTIENGESELLSCHAFT (DE) 1979-05-16 EP 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-20100089271-A1 NOVEL EXPLOSIVES MLX, MNS1, MTX1 ALDH1A1 3678/4885GPR35 3612/4885CASP6 3010/4885

“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.