SCHEMBL1822997

SCHEMBL1822997

Cc1ccc(CC#N)c(C)c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PYCR1 P32322 1/20 0.44
ATM Q13315 1/20 0.42
ALDH1A1 P00352 3/20 0.39
KDM4E B2RXH2 2/20 0.39
TP53 P04637 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
ALOX15 P16050 2/20 0.37
TSHR P16473 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
TAAR1 Q96RJ0 1/20 0.36
RAB9A P51151 2/20 0.36
GAA P10253 2/20 0.36
MEN1 O00255 2/20 0.36
KMT2A Q03164 2/20 0.36
LMNA P02545 1/20 0.36
HTT P42858 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
TNF P01375 1/20 0.36
USP2 O75604 1/20 0.36
MAPT P10636 1/20 0.36

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
SCHEMBL1019451 0.83 TAAR1 (0.50) ATMALDH1A1KDM4ETP53TDP1
Water SCHEMBL17670054 0.83 TAAR1 (0.50) ATMALDH1A1KDM4ETP53TDP1
SCHEMBL3076387 0.79 TRPA1 (0.46) ALDH1A1TP53TDP1ALOX15RAB9A
SCHEMBL5651750 0.79 ALDH1A1 (0.46) ALDH1A1KDM4EALOX15TSHRL3MBTL1
SCHEMBL2286658 0.79 P2RX7 (0.38) ALDH1A1KDM4ETDP1L3MBTL1HTT
SCHEMBL25275619 0.79 CSNK2A1 (0.40) PYCR1ATMALDH1A1KDM4ETDP1
SCHEMBL3920018 0.79 PDE3B (0.41) ATMALDH1A1KDM4ETSHRGAA
SCHEMBL1096617 0.79 CYP2A6 (0.49) KDM4ETDP1L3MBTL1RAB9AMEN1
SCHEMBL5786 0.79 CSNK2A1 (0.49) PYCR1ALDH1A1TSHRL3MBTL1LMNA
SCHEMBL5439280 0.79 TRPV4 (0.34) ALDH1A1HTTHPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230225201-A1 Organic Light Emitting Diode and Device Comprising the Same NOVALED GMBH (DE) 2023-07-13 US disclosed
WO-2017158147-A1 PYRIMIDONE DERIVATIVES AND THEIR USE IN THE TREATMENT, AMELIORATION OR PREVENTION OF A VIRAL DISEASE SAVIRA PHARMACEUTICALS GMBH (AT) 2017-09-21 WO disclosed
US-20170002006-A1 MACROCYCLES WITH HETROCYCLIC P2' GROUPS AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2017-01-05 US disclosed
US-20160368923-A1 PYRIMIDINONES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2016-12-22 US disclosed
US-9453018-B2 Pyrimidinones as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2016-09-27 US disclosed
US-20160096839-A1 PYRIMIDINONES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2016-04-07 US disclosed
EP-1761509-B1 SUBSTITUTED CYCLOALKYL DERIVATIVES FOR THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INT (DE) 2011-05-04 EP disclosed
US-7812165-B2 6-substituted pyridoindolone derivatives, production and therapeutic use thereof SANOFI-AVENTIS (FR) 2010-10-12 US disclosed
US-7678793-B2 Azolo triazines and pyrimidines BRISTOL-MYERS SQUIBB PHARMA COMPANY (US) 2010-03-16 US disclosed
US-7563806-B2 Substituted cycloalkyl derivatives, process for the manufacture thereof and use thereof as medicament BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-07-21 US disclosed
EP-0007243-B1 2-ARYL-1,3-CYCLOHEXANEDIONE COMPOUNDS AND ALKALI METAL SALTS, AMMONIUM SALTS AND ENOL ESTERS THEREOF, COMPOSITION AND METHOD OF CONTROLLING ACARINA ECTOPARASITES ON WARMBLOODED ANIMALS UNION CARBIDE CORPORATION (US) 1982-11-17 EP disclosed
US-4338122-A MITICIDES, HERBICIDES UNION CARBIDE CORPORATION (US) 1982-07-06 US disclosed
US-4283348-A SODIUM ETHOXIDE PROMOTED CYCLIZATION OF LEVULINIC ACID ESTERS UNION CARBIDE CORPORATION (US) 1981-08-11 US disclosed
US-4257858-A REACTING A CYCLOHEXA-1,3-DIONE-2-DIAZIDE WITH AN ARYL COMPOUND UNION CARBIDE CORPORATION (US) 1981-03-24 US disclosed
US-4256657-A CYCLIZATION, ACID CATALYST UNION CARBIDE CORPORATION (US) 1981-03-17 US disclosed
US-4256658-A CYCLIZATION, BASIC CATALYST UNION CARBIDE CORPORATION (US) 1981-03-17 US disclosed
US-4256659-A Method of preparing 2-aryl-1,3-cyclohexanedione compounds UNION CARBIDE CORPORATION (US) 1981-03-17 US disclosed
US-4209532-A Biocidal 2-aryl-1,3-cyclohexane dione compounds and alkali metal and ammonium salts thereof UNION CARBIDE CORPORATION (US) 1980-06-24 US disclosed
EP-0007243-A1 2-Aryl-1,3-cyclohexanedione compounds and alkali metal salts, ammonium salts and enol esters thereof, composition and method of controlling acarina ectoparasites on warmblooded animals UNION CARBIDE CORPORATION (US) 1980-01-23 EP disclosed
US-4175135-A Method of controlling acarina ectoparasites on warmblooded animals by orally administering to the animal an ectoparasitically effective amount of a 2-aryl-1,3-cyclohexanedione compound, and alkali metal salts, ammonium salts and enol esters thereof UNION CARBIDE CORPORATION (US) 1979-11-20 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 (3 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-20160368923-A1 PYRIMIDINONES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F2 PYCR1 1533/4885ATM 1709/4885ALDH1A1 2800/4885
US-20170002006-A1 MACROCYCLES WITH HETROCYCLIC P2' GROUPS AS FACTOR XIA INHIBITORS TFPI2, F2, TFPI PYCR1 2697/4885ATM 3281/4885ALDH1A1 4748/4885
US-20160096839-A1 PYRIMIDINONES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F2 PYCR1 1533/4885ATM 1709/4885ALDH1A1 2800/4885

“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.