SCHEMBL544445

SCHEMBL544445

N#CC(C=O)c1ccccc1

nearest known ligand 0.46

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.46
TRPA1 O75762 1/20 0.46
CYP2D6 P10635 1/20 0.39
ALDH1A1 P00352 4/20 0.36
LMNA P02545 3/20 0.36
HTT P42858 2/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
USP2 O75604 1/20 0.36
HPGD P15428 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
AKR1C3 P42330 1/20 0.36
AKR1C1 Q04828 1/20 0.36
SRC P12931 1/20 0.34
CYP1A2 P05177 1/20 0.34
DPP4 P27487 2/20 0.33
MAPK1 P28482 1/20 0.33
KMT2A Q03164 1/20 0.33
F2 P00734 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
SCHEMBL9489967 1.00 TSHR (0.46) TSHRTRPA1CYP2D6ALDH1A1LMNA
SCHEMBL8993063 0.83 CALM1 (0.41) TSHRTRPA1ALDH1A1LMNACYP1A2
SCHEMBL9171516 0.83 MAOA (0.47) TSHRTRPA1ALDH1A1LMNAHTT
SCHEMBL2477593 0.81 TSHR (0.50) TSHRTRPA1CYP2D6ALDH1A1LMNA
SCHEMBL11462807 0.80 HPGD (0.38) TSHRTRPA1CYP2D6ALDH1A1LMNA
SCHEMBL1101149 0.79 PTGS1 (0.49) TSHRCYP2D6ALDH1A1LMNAHTT
SCHEMBL5391094 0.79 CYP2D6 (0.41) TSHRTRPA1CYP2D6ALDH1A1LMNA
SCHEMBL2542920 0.78 ALDH1A1 (0.40) TSHRALDH1A1LMNAL3MBTL1HPGD
SCHEMBL2550741 0.78 LMNA (0.46) ALDH1A1LMNAHTTUSP2HPGD
SCHEMBL2553737 0.78 ALDH1A1 (0.40) CYP2D6ALDH1A1LMNAHTTHPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-4244051-A None JP disclosed
US-20240101520-A1 PYRIMETHAMINE CRYSTAL FORM INTERQUIM S.A. DE C.V. (MX) 2024-03-28 US disclosed
CN-111936503-B Oxazine monoacylglycerol lipase (MAGL) inhibitors 豪夫迈·罗氏有限公司 2023-09-12 CN disclosed
US-20230117324-A1 OXAZINE MONOACYLGLYCEROL LIPASE (MAGL) INHIBITORS HOFFMANN-LA ROCHE INC. (US) 2023-04-20 US disclosed
CN-110818683-B 2-pyridine substituted urea structure small molecule compound and synthesis and application thereof 中国科学院上海药物研究所 2023-04-14 CN disclosed
EP-3768684-B1 OXAZINE MONOACYLGLYCEROL LIPASE (MAGL) INHIBITORS HOFFMANN LA ROCHE (CH) 2023-02-22 EP disclosed
US-20220340893-A1 BI-FUNCTIONAL COMPLEXES AND METHODS FOR MAKING AND USING SUCH COMPLEXES NUEVOLUTION A/S (DK) 2022-10-27 US disclosed
US-11312722-B2 Hsp90 inhibitors and uses thereof TRUSTEES OF BOSTON UNIVERSITY (US) 2022-04-26 US disclosed
US-20210107920-A1 OXAZINE MONOACYLGLYCEROL LIPASE (MAGL) INHIBITORS HOFFMANN-LA ROCHE INC. (US) 2021-04-15 US disclosed
EP-3768684-A1 OXAZINE MONOACYLGLYCEROL LIPASE (MAGL) INHIBITORS F. Hoffmann-La Roche AG (CH) 2021-01-27 EP disclosed
EP-0269859-A2 Pyrazolotriazine compounds OTSUKA PHARMACEUTICAL CO., LTD. (JP) 1988-06-08 EP disclosed
EP-0043024-B1 PROCESS FOR THE PREPARATION OF 5-AMINO ISOXAZOLES HÜLS TROISDORF AKTIENGESELLSCHAFT (DE) 1984-03-28 EP disclosed
EP-0043024-A1 Process for the preparation of 5-amino isoxazoles HÜLS TROISDORF AKTIENGESELLSCHAFT (DE) 1982-01-06 EP disclosed
US-4244953-A Substituted 6-phenyl-5,6,7,8-tetrahydro-1,2,4-triazolo-[4,3-a]pyridines AMERICAN CYANAMID COMPANY (US) 1981-01-13 US disclosed
EP-0003284-B1 FUNGICIDAL AND BACTERICIDAL COMPOSITIONS CONTAINING 3-AZOLYL-BENZOTRIAZINES AND -BENZOTRIAZINE 1-OXIDES AND THEIR USE AGAINST PLANT DISEASES BAYER AG (DE) 1981-01-07 EP disclosed
US-4228097-A Method of preparing α-hydroxymethylene nitriles DYNAMIT NOBEL AKTIENGESELLSCHAFT (DE) 1980-10-14 US disclosed
US-4209621-A TRANQUILIZERS AMERICAN CYANAMID COMPANY (US) 1980-06-24 US disclosed
EP-0003284-A1 Fungicidal and bactericidal compositions containing 3-azolyl-benzotriazines and -benzotriazine 1-oxides and their use against plant diseases BAYER AG (DE) 1979-08-08 EP disclosed
US-4140673-A REACTING 4-AMINO-PIPERIDINES WITH ENOLIC ETHERS BAYER AKTIENGESELLSCHAFT (DE) 1979-02-20 US disclosed
US-3940407-A β-Adrenergic blocking agents in the 1,2,3-thiadiazole series SYNTEX (U.S.A.) INC. (US) 1976-02-24 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 (4 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-20240101520-A1 PYRIMETHAMINE CRYSTAL FORM TYMP, PNPO, PDXK TSHR 4093/4885TRPA1 3183/4885CYP2D6 53/4885
US-20210107920-A1 OXAZINE MONOACYLGLYCEROL LIPASE (MAGL) INHIBITORS MGLL, LPL, LIPC TSHR 3568/4885TRPA1 4280/4885CYP2D6 1085/4885
US-20230117324-A1 OXAZINE MONOACYLGLYCEROL LIPASE (MAGL) INHIBITORS MGLL, LPL, LIPC TSHR 3568/4885TRPA1 4280/4885CYP2D6 1085/4885
US-11312722-B2 Hsp90 inhibitors and uses thereof HSP90AB1, HSP90B1, HSP90AA1 TSHR 4497/4885TRPA1 3975/4885CYP2D6 2038/4885

“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.