SCHEMBL452336

SCHEMBL452336

Nc1c(Br)cc(C(=O)O)cc1[N+](=O)[O-]

nearest known ligand 0.58

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.58
CYP3A4 P08684 1/20 0.58
LMNA P02545 2/20 0.57
CASP6 P55212 1/20 0.53
TSHR P16473 2/20 0.49
TPMT P51580 1/20 0.47
CTSB P07858 1/20 0.47
TTR P02766 1/20 0.47
HCAR3 P49019 6/20 0.45
GAA P10253 1/20 0.44
MAPT P10636 1/20 0.44
APEX1 P27695 1/20 0.42

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
SCHEMBL865237 0.89 LMNA (0.65) ALDH1A1CYP3A4LMNACASP6TSHR
SCHEMBL4632273 0.84 LMNA (0.64) ALDH1A1LMNACASP6TSHRTPMT
SCHEMBL10756347 0.84 CASP6 (0.55) ALDH1A1LMNACASP6TSHRTPMT
SCHEMBL8841185 0.83 CASP6 (0.62) ALDH1A1LMNACASP6TSHRTPMT
SCHEMBL9706244 0.82 TTR (0.62) ALDH1A1LMNACASP6TSHRTPMT
SCHEMBL2895332 0.82 CASP6 (0.53) ALDH1A1LMNACASP6TSHRTPMT
SCHEMBL2894998 0.81 TSHR (0.56) ALDH1A1LMNACASP6TSHRTPMT
SCHEMBL1509549 0.81 TSHR (0.60) ALDH1A1CYP3A4LMNACASP6TSHR
SCHEMBL3708951 0.81 LMNA (0.56) ALDH1A1LMNACASP6TSHRTPMT
SCHEMBL12479698 0.81 CASP6 (0.51) ALDH1A1LMNACASP6TSHRTPMT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-114805317-A Preparation method of Tegolrazan 江苏威奇达药业有限公司 2022-07-29 CN claimed
CN-117511246-A Dispersing agent for high-temperature direct-injection blue disperse dye ink and application of dispersing agent in high-temperature direct-injection blue disperse dye ink 沈阳化工研究院有限公司 2024-02-06 CN disclosed
CN-114805317-A Preparation method of Tegolrazan 江苏威奇达药业有限公司 2022-07-29 CN disclosed
US-9238647-B2 P2X3 receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2016-01-19 US disclosed
EP-2410857-B1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME (US) 2014-01-29 EP disclosed
US-20120064181-A1 P2X3 Receptor Antagonists for Treatment of Pain MERCK SHARP & DOHME LLC 2012-03-15 US disclosed
EP-2410857-A1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN Merck Sharp & Dohme Corp. (US) 2012-02-01 EP disclosed
WO-2011099832-A2 NOVEL BENZIMIDAZOLE COMPOUND, PREPARATION METHOD THEREOF AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME CRYSTALGENOMICS, INC. (KR) 2011-08-18 WO disclosed
WO-2010111058-A1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME CORP. (US) 2010-09-30 WO disclosed
WO-2003053439-A1 USE OF BENZOFUROXAN DERIVATIVES AS ANTIPLATELET AGENTS SANKARANARAYANAN ALANGUDI (IN) 2003-07-03 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 (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-20120064181-A1 P2X3 Receptor Antagonists for Treatment of Pain P2RX3, P2RX1, P2RX2 ALDH1A1 2538/4885CYP3A4 4166/4885LMNA 4068/4885

“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.