SCHEMBL441113

SCHEMBL441113

Cc1cc[c]c([N+](=O)[O-])c1

nearest known ligand 0.45

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TSHR P16473 7/20 0.45
CYP3A4 P08684 4/20 0.45
ACHE P22303 2/20 0.44
HSD17B10 Q99714 2/20 0.40
ALDH1A1 P00352 5/20 0.36
TDP1 Q9NUW8 4/20 0.36
GPR35 Q9HC97 1/20 0.36
S1PR4 O95977 2/20 0.36
FBP1 P09467 1/20 0.34
RECQL P46063 1/20 0.33
LMNA P02545 1/20 0.33
MAPT P10636 1/20 0.33
MAPK1 P28482 1/20 0.33
CYP1A2 P05177 1/20 0.33
CYP2C9 P11712 1/20 0.33

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
SCHEMBL6193016 0.81 TSHR (0.47) TSHRCYP3A4ACHEALDH1A1TDP1
SCHEMBL5631988 0.80 HPRT1 (0.47) TSHRCYP3A4ACHEHSD17B10ALDH1A1
SCHEMBL20482590 0.78 TSHR (0.39) TSHRCYP3A4ACHEHSD17B10TDP1
SCHEMBL26325 0.77 TSHR (0.48) TSHRCYP3A4ACHEHSD17B10ALDH1A1
SCHEMBL387257 0.75 ALDH1A1 (0.44) TSHRHSD17B10ALDH1A1TDP1FBP1
SCHEMBL590426 0.75 TDP1 (0.44) TSHRALDH1A1TDP1FBP1LMNA
SCHEMBL6257261 0.75 SNCA (0.33) TSHRLMNA
SCHEMBL2131010 0.75 S100A4 (0.34) TSHRCYP3A4ALDH1A1TDP1S1PR4
SCHEMBL3044183 0.75 ALDH1A1 (0.44) TSHRCYP3A4HSD17B10ALDH1A1GPR35
Water SCHEMBL28995322 0.75 TSHR (0.46) TSHRCYP3A4ACHEHSD17B10ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2024118810-A1 CYCLIC PYRAZOLE DIAMIDE IRE1/XBP1S ACTIVATORS PROTEGO BIOPHARMA, INC. (US) 2024-06-06 WO claimed
CN-117466771-A Green preparation method of alpha-aminonitrile 山东达因海洋生物制药股份有限公司 2024-01-30 CN claimed
CN-110372660-B Synthetic method of isocoumarin derivatives 天津大学 2022-11-22 CN claimed
CN-114957308-A Quantum dot ligand, quantum dot film, QLED light-emitting device and preparation method thereof 北京京东方技术开发有限公司 2022-08-30 CN claimed
CN-113105516-A Photocleavable fluorescent labeling compounds and uses 深圳市真迈生物科技有限公司 2021-07-13 CN claimed
EP-3383927-B1 METHOD FOR IN SITU ISOMERIZATION OF POLYBUTADIENE MICHELIN & CIE (FR) 2020-07-29 EP claimed
EP-3206683-A1 NOVEL METHODS, COMPOUNDS, AND COMPOSITIONS FOR ANESTHESIA The Board of Trustees of the Leland Stanford Junior University (US) 2017-08-23 EP claimed
WO-2016061538-A1 NOVEL METHODS, COMPOUNDS, AND COMPOSITIONS FOR ANESTHESIA THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2016-04-21 WO claimed
CN-105418505-A Pyrazole amides compound, preparation method therefor and application thereof UNIV ZHEJIANG SHUREN 2016-03-23 CN claimed
US-20140275165-A1 COMPOUNDS THAT INHIBIT NFkB AND BACE1 ACTIVITY THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) 2014-09-18 US claimed
EP-0482771-A2 Heterocyclic acids ZENECA LIMITED (GB) 1992-04-29 EP claimed
EP-0201203-A2 Method of treatment of plants with aniline derivatives MAY & BAKER LIMITED (GB) 1986-11-12 EP claimed
EP-0181000-A2 Foamable polyetherimide resin formulation GENERAL ELECTRIC COMPANY (US) 1986-05-14 EP claimed
US-4555567-A FOR CHARGE TRANSFER IN ELECTROPHOTOGRAPHIC ELEMENT RICOH CO., LTD. (JP) 1985-11-26 US claimed
US-4543368-A DIHYDRODIAZINONE BLOWING AGENT GENERAL ELECTRIC COMPANY (US) 1985-09-24 US claimed
EP-0031708-B1 CEPHALOSPORIN DERIVATIVES, PROCESSES FOR THEIR MANUFACTURE, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM AND INTERMEDIATES THEREFOR ICI PHARMA (FR) 1984-06-13 EP claimed
EP-0031708-A2 Cephalosporin derivatives, processes for their manufacture, pharmaceutical compositions containing them and intermediates therefor ICI PHARMA (FR) 1981-07-08 EP claimed
US-4213898-A FOR POLYACRYLONITRILE SANDOZ LTD. (CH) 1980-07-22 US claimed
US-4158094-A BLOWING AGENTS GENERAL ELECTRIC COMPANY (US) 1979-06-12 US claimed
US-3998803-A TEXTILES FIDELITY UNION TRUST COMPANY, EXECUTIVE TRUSTEE UNDER THE SANDOZ TRUST (US) 1976-12-21 US claimed

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-20140275165-A1 COMPOUNDS THAT INHIBIT NFkB AND BACE1 ACTIVITY NFKBIA, BACE1, BACE2 TSHR 4846/4885CYP3A4 3961/4885ACHE 65/4885

“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.