SCHEMBL680607

SCHEMBL680607

O=C(c1ccccc1)C(O)(c1ccccc1)C(F)(F)F

nearest known ligand 0.57

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CES1 P23141 3/20 0.57
NPC1 O15118 2/20 0.49
RAB9A P51151 2/20 0.49
MAPK1 P28482 1/20 0.49
SRC P12931 1/20 0.43
ALDH1A1 P00352 4/20 0.43
LMNA P02545 2/20 0.43
ALOX12 P18054 1/20 0.43
PTPN1 P18031 2/20 0.42
NR1H2 P55055 1/20 0.41
NR1H3 Q13133 1/20 0.41
CES2 O00748 2/20 0.41
ACHE P22303 1/20 0.41
CA2 P00918 1/20 0.40
TSHR P16473 2/20 0.39
DAO P14920 1/20 0.39
NAPRT Q6XQN6 1/20 0.39

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
SCHEMBL1079930 0.87 CES1 (0.54) CES1MAPK1SRCALDH1A1LMNA
SCHEMBL583285 0.81 CYP1A2 (0.46) CES1NPC1RAB9AMAPK1ALDH1A1
SCHEMBL997814 0.81 CYP1A2 (0.46) CES1NPC1RAB9AMAPK1ALDH1A1
SCHEMBL30450959 0.81 CYP1A2 (0.46) CES1NPC1RAB9AMAPK1ALDH1A1
SCHEMBL9888570 0.81 CYP1A2 (0.46) CES1NPC1RAB9AMAPK1ALDH1A1
SCHEMBL182636 0.80 CES1 (0.52) CES1NPC1RAB9AMAPK1SRC
SCHEMBL650571 0.79 CES1 (0.61) CES1NPC1RAB9ASRCALDH1A1
SCHEMBL404851 0.78 MAPK1 (0.46) NPC1RAB9AMAPK1ALDH1A1LMNA
SCHEMBL2398996 0.78 MAPT (0.50) CES1NPC1RAB9AMAPK1ALDH1A1
SCHEMBL50344 0.78 CES1 (0.48) CES1NPC1RAB9AMAPK1SRC

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230022724-A1 NOVEL IMIDAZOPYRAZINE DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2023-01-26 US disclosed
US-20230013602-A1 NOVEL IMIDAZOPYRAZINE DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2023-01-19 US disclosed
US-20230012368-A1 NOVEL IMIDAZOPYRAZINE DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2023-01-12 US disclosed
US-20220135591-A1 HETEROCYCLIC COMPOUNDS AS INHIBITORS OF MONOACYLGLYCEROL LIPASE (MAGL) HOFFMANN-LA ROCHE INC. (US) 2022-05-05 US disclosed
US-10233191-B2 Fused piperidine amides as modulators of ion channels VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-03-19 US disclosed
CN-106083563-B A kind of method for synthesizing the fluoro- 4- trifluoromethylbenzoic acids of 2- 沧州普瑞东方科技有限公司 2018-05-25 CN disclosed
WO-2018052903-A1 RORγ MODULATORS THE SCRIPPS RESEARCH INTITUTE (US) 2018-03-22 WO disclosed
CN-107417518-A To trifluoromethylbenzoic acid synthetic method between a kind of neighbour 淄博飞源化工有限公司 2017-12-01 CN disclosed
US-20170145011-A1 Pyrrolopyrazine-Spirocyclic piperidine amides as modulators of ion channels VERTEX PHARMA (US) 2017-05-25 US disclosed
US-9617597-B2 Genetic susceptibility variants associated with cardiovascular disease DECODE GENETICS EHF (IS) 2017-04-11 US disclosed
US-20070280917-A1 Susceptibility gene for myocardial infarction, stroke, and PAOD; methods of treatment DECODE GENETICS, INC. (IS) 2007-12-06 US disclosed
US-7288564-B2 Indole derivatives GLAXO GROUP LIMITED (GB) 2007-10-30 US disclosed
US-20060264463-A1 Chemical compounds MEDTECH CONVERGENCE FUND, L.P. 2006-11-23 US disclosed
US-20060019269-A1 Susceptibility gene for myocardial infarction, stroke, and PAOD, methods of treatment DECODE GENETICS, INC. (IE) 2006-01-26 US disclosed
US-20050272051-A1 Methods of preventing or treating recurrence of myocardial infarction DECODE GENETICS EHF. (IS) 2005-12-08 US disclosed
US-20050042674-A9 Common ligand mimics: thiazolidinediones and rhodanines TRIAD THERAPEUTICS, INC. 2005-02-24 US disclosed
US-20050019825-A9 Common ligand mimics: pseudothiohydantoins TRIAD THERAPEUTICS, INC. 2005-01-27 US disclosed
US-5804346-A Electrophotographic photoreceptor MITSUBISHI CHEMICAL CORPORATION (JP) 1998-09-08 US disclosed
US-4990657-A From an aromatic halide without a phase transfer agent RHONE-POULENC CHIMIE (FR) 1991-02-05 US disclosed
EP-0038223-A1 Process for the preparation of trifluoromethylbenzoyl halides OCCIDENTAL CHEMICAL CORPORATION (US) 1981-10-21 EP 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 (11 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-20170145011-A1 Pyrrolopyrazine-Spirocyclic piperidine amides as modulators of ion channels KCNJ2, KCNJ5, KCNJ1 CES1 3924/4885NPC1 692/4885RAB9A 2212/4885
US-20230022724-A1 NOVEL IMIDAZOPYRAZINE DERIVATIVES MRPL21, O60361, MYD88 CES1 1005/4885NPC1 750/4885RAB9A 1672/4885
US-20050019825-A9 Common ligand mimics: pseudothiohydantoins FGFR3, BID, FLT3 CES1 3397/4885NPC1 3939/4885RAB9A 4762/4885
US-20060264463-A1 Chemical compounds CCR3, CCR1, CCR4 CES1 1114/4885NPC1 796/4885RAB9A 2167/4885
US-20070280917-A1 Susceptibility gene for myocardial infarction, stroke, and PAOD; methods of treatment ALOX15B, ALOX15, ALOX5 CES1 305/4885NPC1 2179/4885RAB9A 1992/4885
US-10233191-B2 Fused piperidine amides as modulators of ion channels TRPV1, TRPA1, KCNJ2 CES1 3113/4885NPC1 1085/4885RAB9A 1177/4885
US-20220135591-A1 HETEROCYCLIC COMPOUNDS AS INHIBITORS OF MONOACYLGLYCEROL LIPASE (MAGL) MGLL, LIPC, PNLIP CES1 12/4885NPC1 449/4885RAB9A 238/4885
US-20050042674-A9 Common ligand mimics: thiazolidinediones and rhodanines GPR65, NR2E3, FGFR3 CES1 3322/4885NPC1 2380/4885RAB9A 2717/4885
US-20230013602-A1 NOVEL IMIDAZOPYRAZINE DERIVATIVES IL4, RPS4Y1, RPS4X CES1 2477/4885NPC1 1239/4885RAB9A 2104/4885
US-20060019269-A1 Susceptibility gene for myocardial infarction, stroke, and PAOD, methods of treatment PLAAT3, PLAAT2, PLA2G7 CES1 412/4885NPC1 3488/4885RAB9A 3327/4885
US-20230012368-A1 NOVEL IMIDAZOPYRAZINE DERIVATIVES MRPL21, MYD88, IL1R1 CES1 1072/4885NPC1 642/4885RAB9A 1773/4885

“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.