SCHEMBL547217

SCHEMBL547217

C=C(C)c1ccccc1[N+](=O)[O-]

nearest known ligand 0.56

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.56
CTSD P07339 1/20 0.53
HSD17B10 Q99714 1/20 0.50
KDM4E B2RXH2 1/20 0.49
MAPT P10636 1/20 0.49
TSHR P16473 1/20 0.49
TDP1 Q9NUW8 3/20 0.47
GPR35 Q9HC97 2/20 0.47
CYP1A2 P05177 1/20 0.46
CYP3A4 P08684 1/20 0.46
CYP2D6 P10635 1/20 0.46
CYP2C9 P11712 1/20 0.46
CYP2C19 P33261 1/20 0.46
MEN1 O00255 1/20 0.45
KMT2A Q03164 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45

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
SCHEMBL8592467 0.83 ALDH1A1 (0.60) ALDH1A1CTSDHSD17B10KDM4EMAPT
SCHEMBL13987123 0.83 TSHR (0.67) ALDH1A1HSD17B10TSHRTDP1GPR35
SCHEMBL13444654 0.83 GPR35 (0.62) ALDH1A1CTSDHSD17B10MAPTTSHR
SCHEMBL11471194 0.82 TSHR (0.47) ALDH1A1CTSDHSD17B10KDM4EMAPT
SCHEMBL8245800 0.82 TSHR (0.47) ALDH1A1CTSDHSD17B10TSHRTDP1
SCHEMBL29556511 0.82 ALDH1A1 (0.63) ALDH1A1CTSDHSD17B10KDM4EMAPT
SCHEMBL28408395 0.82 ALDH1A1 (0.63) ALDH1A1CTSDHSD17B10KDM4EMAPT
SCHEMBL547216 0.82 ALDH1A1 (0.58) ALDH1A1CTSDHSD17B10KDM4EMAPT
SCHEMBL334763 0.82 ALDH1A1 (0.63) ALDH1A1CTSDHSD17B10KDM4EMAPT
SCHEMBL28958222 0.80 ALDH1A1 (0.56) ALDH1A1CTSDHSD17B10KDM4EMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9700492-B2 Dental composites systems and methods of making the same and using same THE REGENTS OF THE UNIVERSITY OF COLORADO, A BODY CORPORATE (US) 2017-07-11 US disclosed
US-20150250687-A1 NOVEL DENTAL COMPOSITES SYSTEMS AND METHODS OF MAKING THE SAME AND USING SAME THE REGENTS OF THE UNIVERSITY OF COLORADO, A BODY CORPORATE 2015-09-10 US disclosed
US-20130123486-A1 Photogenerated reagents GAO XIAOLIAN (US) 2013-05-16 US disclosed
CN-101370810-B Diaza-spiro [4.5] decanes useful as pesticides SYNGENTA PARTICIPATIONS AG (CH) 2013-01-02 CN disclosed
US-20120217444-A1 COMPOSITION AND METHOD FOR INHIBITING PREMATURE POLYMERIZATION GENERAL ELECTRIC COMPANY 2012-08-30 US disclosed
WO-2012033800-A1 COMPOSITION AND METHOD FOR INHIBITING PREMATURE POLYMERIZATION GENERAL ELECTRIC COMPANY (US) 2012-03-15 WO disclosed
WO-2012018662-A2 FUSED-IMIDAZOYL COMPOUNDS USEFUL AS ANTIMICROBIAL AGENTS SCHERING CORPORATION (US) 2012-02-09 WO disclosed
US-8110684-B2 Diaza-spiro [4.5] decanes useful as pesticides SYNGENTA CROP PROTECTION LLC (US) 2012-02-07 US disclosed
US-8076501-B2 Photogenerated reagents LC SCIENCES LC 2011-12-13 US disclosed
US-8076501-B2 Photogenerated reagents LC SCIENCES LC 2011-12-13 US disclosed
EP-0506314-B1 Process for preparing vinylically-unsaturated compounds DOW CHEMICAL CO (US) 2002-01-30 EP disclosed
US-6200460-B1 MIXTURE COMPRISING VINYL AROMATIC COMPOUND, ACTIVE AMOUNT OF MIXTURE WHICH INHIBITS THE PREMATURE POLYMERIZATION OF SAID COMPOUND COMPRISING NOXYL COMPOUND, IRON COMPOUND, OPTIONALLY NITRO COMPOUNDS AND COSTABILIZERS BASF AKTIENGESELLSCHAFT (DE) 2001-03-13 US disclosed
US-6143205-A A MIXTRUE COMPRISES A VINYL-CONTAINING MONOMERS, AND A MIXTURE OF PREMATURE POLYMERIZATION INHIBITOR OF MONOMERS DURING PURIFICATION OR DISTILLATION COMPRISING A N-OXYL COMPOUND OF SECONDARY AMINE AND A NITRO COMPOUND BASF AKTIENGESELLSCHAFT (DE) 2000-11-07 US disclosed
US-5264646-A Vinylation, benzocyclobutenes, polysiloxanes THE DOW CHEMICAL COMPANY (US) 1993-11-23 US disclosed
US-5243068-A Alkenylation with organic halides THE DOW CHEMICAL COMPANY (US) 1993-09-07 US disclosed
EP-0350069-B1 METHOD FOR OXIDIZING UNSATURATED AROMATIC COMPOUNDS NIPPON PETROCHEMICALS COMPANY, LIMITED (JP) 1993-03-17 EP disclosed
EP-0506314-A2 Process for preparing vinylically-unsaturated compounds THE DOW CHEMICAL COMPANY (US) 1992-09-30 EP disclosed
US-5136069-A Reacting with halogenated organic compound in presence of palladium complex catalyst and inorganic hydrogen halide acceptor THE DOW CHEMICAL COMPANY (US) 1992-08-04 US disclosed
US-4967009-A REACTING UNSATURATED AROMATIC COMPOUNDS WITH AROMATIC IODOSYL COMPOUNDS TO YIELD AROMATIC ALDEHYDES OR KETONES NIPPON PETROCHEMICALS CO., LTD. (JP) 1990-10-30 US disclosed
EP-0350069-A2 Method for oxidizing unsaturated aromatic compounds NIPPON PETROCHEMICALS COMPANY, LIMITED (JP) 1990-01-10 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 (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-20130123486-A1 Photogenerated reagents PPOX, PGR, GRHPR ALDH1A1 1813/4885CTSD 1556/4885HSD17B10 1059/4885
US-20150250687-A1 NOVEL DENTAL COMPOSITES SYSTEMS AND METHODS OF MAKING THE SAME AND USING SAME TST, INTS9, INTS6 ALDH1A1 1059/4885CTSD 4772/4885HSD17B10 2870/4885

“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.