SCHEMBL1561802

SCHEMBL1561802

O=[N+]([O-])c1ccc(Br)cc1[N+](=O)[O-]

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 4/20 0.56
CYP3A4 P08684 3/20 0.56
S100A4 P26447 1/20 0.53
TRPV1 Q8NER1 1/20 0.53
CASP6 P55212 1/20 0.50
ERN1 O75460 1/20 0.44
TDP1 Q9NUW8 3/20 0.43
MAPK1 P28482 2/20 0.43
ATM Q13315 1/20 0.43
GPR35 Q9HC97 1/20 0.42
PKM P14618 1/20 0.41
RAB9A P51151 1/20 0.41
CYP1A2 P05177 2/20 0.41
ALDH1A1 P00352 1/20 0.41
GRIN2D O15399 1/20 0.40
GRIN3B O60391 1/20 0.40
LMNA P02545 1/20 0.40
MAPT P10636 1/20 0.40
HPGD P15428 1/20 0.40
GRIK1 P39086 1/20 0.40

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
SCHEMBL204357 0.84 S100A4 (0.61) TSHRCYP3A4S100A4TRPV1ERN1
SCHEMBL29395434 0.84 S100A4 (0.56) CYP3A4S100A4TRPV1ERN1MAPK1
SCHEMBL24508 0.84 S100A4 (0.56) CYP3A4S100A4TRPV1ERN1MAPK1
SCHEMBL26205134 0.84 S100A4 (0.56) TSHRCYP3A4S100A4TRPV1CASP6
SCHEMBL29431838 0.84 CYP19A1 (0.49) TSHRCYP3A4S100A4TRPV1TDP1
SCHEMBL165733 0.84 CYP19A1 (0.49) TSHRCYP3A4S100A4TRPV1TDP1
SCHEMBL3282011 0.82 S100A4 (0.50) TSHRCYP3A4S100A4TRPV1ERN1
SCHEMBL405513 0.80 PARP1 (0.53) TSHRCYP3A4S100A4TRPV1ERN1
SCHEMBL15749845 0.80 S100A4 (0.45) TSHRCYP3A4S100A4TRPV1CASP6
SCHEMBL16655574 0.80 S100A4 (0.49) TSHRCYP3A4S100A4TRPV1ERN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-112939829-B Synthetic method of aryl trifluoromethyl thioether 武汉药明康德新药开发有限公司 2023-02-21 CN claimed
CN-112939829-A Synthetic method of aryl trifluoromethyl thioether 武汉药明康德新药开发有限公司 2021-06-11 CN claimed
CN-116023237-B Continuous preparation method of hydroquinone in water phase 复旦大学 2024-09-06 CN disclosed
CN-116574037-A Continuous synthesis method of calcium dobesilate 宁夏元康药业有限公司 2023-08-11 CN disclosed
US-20230212158-A1 SMALL MOLECULE INHIBITORS OF GALECTIN-3 BRISTOL MYERS SQUIBB CO (US) 2023-07-06 US disclosed
CN-116023237-A Continuous preparation method of hydroquinone in water phase 复旦大学 2023-04-28 CN disclosed
WO-2023048034-A1 METHOD FOR PRODUCING AROMATIC COMPOUND HAVING ETHYNYL GROUP 東レ・ファインケミカル株式会社 2023-03-30 WO disclosed
CN-112939829-B Synthetic method of aryl trifluoromethyl thioether 武汉药明康德新药开发有限公司 2023-02-21 CN disclosed
EP-2170912-B3 NEW PHOSPHORUS CONTAINING HETEROCYCLIC COMPOUNDS, SUGAR ANALOGUES, AND COMPOSITIONS HAVING ANTI-CANCER ACTIVITY CONTAINING THE SAME CENTRE NAT RECH SCIENT (FR) 2022-06-15 EP disclosed
CN-112939829-A Synthetic method of aryl trifluoromethyl thioether 武汉药明康德新药开发有限公司 2021-06-11 CN disclosed
CN-108727394-A A kind of bipolarity main body electroluminescent organic material and its application 中节能万润股份有限公司 2018-11-02 CN disclosed
EP-0341496-B1 Modified diene polymer rubbers SUMITOMO CHEMICAL CO (JP) 1993-10-20 EP disclosed
US-5219938-A Reacting a living polymer of a conjugated diene with a tin or silicon compound and with a nitro compound, a phosphoryl chloride, aminosilane, an acrylamide or an aminovinylsilane; auto tires; impact strength; cold resistance; storage SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 1993-06-15 US disclosed
US-5128416-A Automobile tire treads SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 1992-07-07 US disclosed
US-5015692-A Rubbers for tires having impact strength SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 1991-05-14 US disclosed
US-4957976-A IMPROVED PROPERTIES FOR AUTOMOBILE TIRES, MODIFIED WITH PHOSPHORYL CHLORIDE SUMITOMO CHEMICAL COMPANY LIMITED (JP) 1990-09-18 US disclosed
EP-0341496-A2 Modified diene polymer rubbers SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 1989-11-15 EP disclosed
EP-0270071-A2 Process for preparing modified diene polymer rubbers SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 1988-06-08 EP disclosed
US-4520197-A Tetrahydrobenzodiazaphosphorindiones and tetrahydropyridodiazaphosphorindiones ZOECON CORPORATION (US) 1985-05-28 US disclosed
US-4433149-A Esters of ureido-phenyl (or pyridyl) phosphinic acids ZOECON CORPORATION (US) 1984-02-21 US 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-20230212158-A1 SMALL MOLECULE INHIBITORS OF GALECTIN-3 LGALS3, LGALS1, LGALS3BP TSHR 1441/4885CYP3A4 4307/4885S100A4 863/4885

“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.