SCHEMBL2772941

SCHEMBL2772941

COc1c(C(C)(C)C)cc(C(C)=O)cc1C(C)(C)C

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TNFRSF1A P19438 2/20 0.53
LMNA P02545 2/20 0.47
ESRRA P11474 1/20 0.42
PTGS2 P35354 3/20 0.41
RARG P13631 2/20 0.40
ALDH1A1 P00352 2/20 0.40
RARA P10276 1/20 0.40
RARB P10826 1/20 0.40
TSHR P16473 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
CA5A P35218 1/20 0.40
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
RXRA P19793 1/20 0.39
PPARG P37231 1/20 0.39
PTGS1 P23219 1/20 0.37
CYP3A4 P08684 2/20 0.37
TP53 P04637 1/20 0.37
HPGD P15428 1/20 0.37
ALOX15 P16050 1/20 0.37

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
SCHEMBL1187957 0.89 LMNA (0.46) TNFRSF1ALMNAESRRAALDH1A1TDP1
SCHEMBL2124314 0.88 TPMT (0.46) TNFRSF1ALMNAESRRAPTGS2RARG
SCHEMBL1728715 0.88 TNFRSF1A (0.43) TNFRSF1ALMNAESRRARARGALDH1A1
SCHEMBL2123278 0.88 ALDH1A1 (0.46) TNFRSF1ALMNAESRRARARGALDH1A1
SCHEMBL1730810 0.85 TNFRSF1A (0.42) TNFRSF1ALMNAESRRAPTGS2RARG
SCHEMBL3637333 0.84 TNFRSF1A (0.56) TNFRSF1APTGS2RARGRARARARB
SCHEMBL5677096 0.82 TNFRSF1A (0.51) TNFRSF1ALMNAPTGS2ALDH1A1TSHR
SCHEMBL3579165 0.82 TNFRSF1A (0.51) TNFRSF1APTGS2ALDH1A1TSHRTDP1
SCHEMBL1730836 0.82 ALDH1A1 (0.55) TNFRSF1ALMNAALDH1A1TSHRTDP1
SCHEMBL12187796 0.81 LMNA (0.40) TNFRSF1ALMNAESRRARARGRARA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-102382037-B Phenylpropionic acid compound and method for making thereof and pharmaceutical use INSTITUTE OF MATARIA MEDICA, CHINESE ACADEMY OF MEDICAL SCIENCES (CN) 2016-01-20 CN disclosed
CN-102382037-A Benzene propanoic acid compound and preparation method and medicine use thereof INST MATERIA MEDICA CAMS 2012-03-21 CN disclosed
US-20110059970-A1 4-PHENYL-1,3-THIAZOLES AND 4-PHENYL-1,3-OXAZOLES DERIVATIVES AS CANNABINOID RECEPTOR LIGANDS IPSEN PHARMA S.A.S. (FR) 2011-03-10 US disclosed
EP-2201007-A1 CANNABINOID RECEPTOR LIGANDS IPSEN PHARMA S.A.S. (FR) 2010-06-30 EP disclosed
WO-2009071753-A1 CANNABINOID RECEPTOR LIGANDS IPSEN PHARMA S.A.S. (FR) 2009-06-11 WO disclosed
WO-2008052288-A1 DITHIOLE COMPOUNDS AS COX INHIBITORS NEURO THERAPEUTICS LIMITED (AU) 2008-05-08 WO disclosed
US-7232812-B2 Substituted azetidine compounds, their preparation and use as medicaments LABORATORIOS DE DR. ESTEVE S.A. (ES) 2007-06-19 US disclosed
US-20070093469-A1 Substituted azetidine compounds as cyclooxygenase-1-cyclooxygenase-2 inhibitors, and their preparation and use as medicaments LABORATORIOS DEL DR. ESTEVE S.A (ES) 2007-04-26 US disclosed
CN-1121374-C Novel trienoic retinoid compounds and method LIGAND PHARMACEUTCALS INC (US) 2003-09-17 CN disclosed
US-6083977-A HAVING ACTIVITY FOR RETINOIC ACID RECEPTORS AND RETINOID X RECEPTORS LIGAND PHARMACEUTICALS INCORPORATED (US) 2000-07-04 US disclosed
EP-0800503-B1 NOVEL TRIENOIC RETINOID COMPOUNDS AND METHODS LIGAND PHARM INC (US) 2000-05-10 EP disclosed
CN-1220656-A Novel trienoic retinoid compounds and method LIGAND PHARM INC (US) 1999-06-23 CN disclosed
US-5721103-A SKIN DISORDERS; VISION DEFECTS LIGAND PHARMACEUTICALS INCORPORATED (US) 1998-02-24 US disclosed
EP-0800503-A1 NOVEL TRIENOIC RETINOID COMPOUNDS AND METHODS LIGAND PHARMACEUTICALS, INC. (US) 1997-10-15 EP disclosed
WO-1996020913-A1 NOVEL TRIENOIC RETINOID COMPOUNDS AND METHODS LIGAND PHARMACEUTICALS INCORPORATED (US) 1996-07-11 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 (2 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-20110059970-A1 4-PHENYL-1,3-THIAZOLES AND 4-PHENYL-1,3-OXAZOLES DERIVATIVES AS CANNABINOID RECEPTOR LIGANDS CNR1, CNR2, NPY1R TNFRSF1A 1304/4885LMNA 2448/4885ESRRA 577/4885
US-20070093469-A1 Substituted azetidine compounds as cyclooxygenase-1-cyclooxygenase-2 inhibitors, and their preparation and use as medicaments PTGS1, PTGS2, PTGES2 TNFRSF1A 1937/4885LMNA 4245/4885ESRRA 3410/4885

“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.