SCHEMBL2968636

SCHEMBL2968636

COc1cccc(C(=O)CCN(C)C)c1

nearest known ligand 0.65

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
THRA P10827 2/20 0.65
THRB P10828 2/20 0.65
CES2 O00748 1/20 0.57
CES1 P23141 1/20 0.57
CTNNB1 P35222 2/20 0.56
WNT3A P56704 2/20 0.56
PARP1 P09874 1/20 0.54
HSD11B1 P28845 2/20 0.52
CHRM2 P08172 1/20 0.52
CHRM1 P11229 1/20 0.52
CHRM3 P20309 1/20 0.52
SMN1; SMN2 Q16637 2/20 0.51
NPC1 O15118 2/20 0.51
RAB9A P51151 2/20 0.51
POLB P06746 1/20 0.51
BLM P54132 1/20 0.51
ALDH1A1 P00352 1/20 0.51
MAPT P10636 1/20 0.51
TDP1 Q9NUW8 1/20 0.51
MEN1 O00255 1/20 0.50

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
Hydrochloric Acid SCHEMBL5954679 0.98 THRA (0.64) THRATHRBCES2CES1CTNNB1
SCHEMBL9509517 0.85 THRA (0.60) THRATHRBKMT2AEGFR
SCHEMBL664955 0.84 CES2 (0.61) CES2CES1CTNNB1WNT3APARP1
SCHEMBL22624890 0.83 CYP1A2 (0.68) THRATHRBSMN1; SMN2NPC1RAB9A
SCHEMBL19984838 0.82 CES2 (0.62) CES2CES1CTNNB1WNT3APARP1
SCHEMBL8269548 0.82 HSD11B1 (0.64) CES2CES1CTNNB1WNT3APARP1
SCHEMBL4637827 0.82 CES2 (0.62) CES2CES1CTNNB1WNT3APARP1
SCHEMBL4722288 0.81 ALDH1A1 (0.69) CES2CES1CTNNB1WNT3APARP1
SCHEMBL31557732 0.81 CES2 (0.61) CES2CES1CTNNB1WNT3APARP1
SCHEMBL30416831 0.81 ALDH1A1 (0.69) CES2CES1CTNNB1WNT3APARP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11730705-B2 Small molecule CMKLR1 antagonists in inflammatory disease THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2023-08-22 US disclosed
US-11730705-B2 Small molecule CMKLR1 antagonists in inflammatory disease THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2023-08-22 US disclosed
US-11673885-B2 γ-diketones as Wnt/β-catenin signaling pathway activators BIOSPLICE THERAPEUTICS, INC. (US) 2023-06-13 US disclosed
US-11673885-B2 γ-diketones as Wnt/β-catenin signaling pathway activators BIOSPLICE THERAPEUTICS, INC. (US) 2023-06-13 US disclosed
US-11673885-B2 γ-diketones as Wnt/β-catenin signaling pathway activators BIOSPLICE THERAPEUTICS, INC. (US) 2023-06-13 US disclosed
US-20230053726-A1 GAMMA-DIKETONES AS WNT/BETA -CATENIN SIGNALING PATHWAY ACTIVATORS VICKERS-SPLICE CO-INVESTMENT LLC (KY) 2023-02-23 US disclosed
US-20230053726-A1 GAMMA-DIKETONES AS WNT/BETA -CATENIN SIGNALING PATHWAY ACTIVATORS VICKERS-SPLICE CO-INVESTMENT LLC (KY) 2023-02-23 US disclosed
US-11034682-B2 Gamma-diketones as wnt/β-catenin signaling pathway activators SAMUMED, LLC (US) 2021-06-15 US disclosed
US-11034682-B2 Gamma-diketones as wnt/β-catenin signaling pathway activators SAMUMED, LLC (US) 2021-06-15 US disclosed
US-20200345661-A1 SMALL MOLECULE CMKLR1 ANTAGONISTS IN INFLAMMATORY DISEASE THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2020-11-05 US disclosed
US-20090253936-A1 Reacting 3-dimethylamino-1-(3-methoxyphenyl)-propan-1-one with an alpha , beta -unsaturated ketone to form 2-dimethylaminomethyl-1-(3-methoxyphenyl)hexane-1,5-dione andand cyclizing the 2-dimethylaminomethyl-1-(3-methoxyphenyl)hexane-1,5-dione; stereoisomers; catalyst selectivity; analgesics GRUENENTHAL GMBH (DE) 2009-10-08 US disclosed
US-20090253936-A1 Reacting 3-dimethylamino-1-(3-methoxyphenyl)-propan-1-one with an alpha , beta -unsaturated ketone to form 2-dimethylaminomethyl-1-(3-methoxyphenyl)hexane-1,5-dione andand cyclizing the 2-dimethylaminomethyl-1-(3-methoxyphenyl)hexane-1,5-dione; stereoisomers; catalyst selectivity; analgesics GRUENENTHAL GMBH (DE) 2009-10-08 US disclosed
US-20090253936-A1 Reacting 3-dimethylamino-1-(3-methoxyphenyl)-propan-1-one with an alpha , beta -unsaturated ketone to form 2-dimethylaminomethyl-1-(3-methoxyphenyl)hexane-1,5-dione andand cyclizing the 2-dimethylaminomethyl-1-(3-methoxyphenyl)hexane-1,5-dione; stereoisomers; catalyst selectivity; analgesics GRUENENTHAL GMBH (DE) 2009-10-08 US disclosed
WO-2009106336-A1 METHOD FOR THE PRODUCTION OF (1RS,3RS,6RS)-6-DIMETHYL AMINO ETHYL-1-(3-METHOXY PHENYL)-CYCLOHEXANE-1,3-DIOL Grünenthal GmbH (DE) 2009-09-03 WO disclosed
WO-2009106336-A1 METHOD FOR THE PRODUCTION OF (1RS,3RS,6RS)-6-DIMETHYL AMINO ETHYL-1-(3-METHOXY PHENYL)-CYCLOHEXANE-1,3-DIOL Grünenthal GmbH (DE) 2009-09-03 WO disclosed
US-20080249095-A1 1-Acyldihydropyrazole Derivatives MERCK PATENT GESELLSCHAFT (DE) 2008-10-09 US disclosed
US-20080249095-A1 1-Acyldihydropyrazole Derivatives MERCK PATENT GESELLSCHAFT (DE) 2008-10-09 US disclosed
WO-2007019933-A1 1-ACYLDIHYDROPYRAZOL DERIVATIVES MERCK PATENT GMBH (DE) 2007-02-22 WO disclosed
US-20060058374-A1 Urotensin II receptor agents ACADIA PHARMACEUTICALS INC. 2006-03-16 US disclosed
US-20040077529-A1 Urotensin II receptor agents ACADIA PHARMACEUTICALS, INC. 2004-04-22 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 (9 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-20040077529-A1 Urotensin II receptor agents UTS2R, PLAUR, GPR17 THRA 663/4885THRB 835/4885CES2 1611/4885
US-20080249095-A1 1-Acyldihydropyrazole Derivatives MET, FLT3, ERBB3 THRA 129/4885THRB 113/4885CES2 1839/4885
US-20090253936-A1 Reacting 3-dimethylamino-1-(3-methoxyphenyl)-propan-1-one with an alpha , beta -unsaturated ketone to form 2-dimethylaminomethyl-1-(3-methoxyphenyl)hexane-1,5-dione andand cyclizing the 2-dimethylaminomethyl-1-(3-methoxyphenyl)hexane-1,5-dione; stereoisomers; catalyst selectivity; analgesics OPRD1, OPRK1, OPRM1 THRA 636/4885THRB 1639/4885CES2 498/4885
US-20200345661-A1 SMALL MOLECULE CMKLR1 ANTAGONISTS IN INFLAMMATORY DISEASE CMKLR1, CMKLR2, IL1RN THRA 623/4885THRB 1445/4885CES2 3886/4885
US-20060058374-A1 Urotensin II receptor agents UTS2R, PLAUR, SCTR THRA 650/4885THRB 751/4885CES2 1700/4885
US-11730705-B2 Small molecule CMKLR1 antagonists in inflammatory disease CMKLR1, CMKLR2, IL1RN THRA 623/4885THRB 1445/4885CES2 3886/4885
US-20230053726-A1 GAMMA-DIKETONES AS WNT/BETA -CATENIN SIGNALING PATHWAY ACTIVATORS GSK3A, GSK3B, WNT1 THRA 281/4885THRB 319/4885CES2 4753/4885
US-11034682-B2 Gamma-diketones as wnt/β-catenin signaling pathway activators GSK3A, GSK3B, WNT1 THRA 286/4885THRB 327/4885CES2 4768/4885
US-11673885-B2 γ-diketones as Wnt/β-catenin signaling pathway activators GSK3A, GSK3B, WNT1 THRA 378/4885THRB 401/4885CES2 4749/4885

“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.