SCHEMBL1226232

SCHEMBL1226232

CC(C)C(=O)c1ccc(C#N)cc1

nearest known ligand 0.66

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 2/20 0.66
CA1 P00915 2/20 0.55
CA2 P00918 2/20 0.55
TRPA1 O75762 3/20 0.50
SLC6A3 Q01959 1/20 0.50
MEN1 O00255 1/20 0.50
KMT2A Q03164 1/20 0.50
GAA P10253 2/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
ALDH1A1 P00352 3/20 0.47
MAPT P10636 1/20 0.47
KDM4E B2RXH2 1/20 0.47
DBH P09172 1/20 0.47
RECQL P46063 1/20 0.47
PARP15 Q460N3 1/20 0.46
PARP10 Q53GL7 1/20 0.46
PARP2 Q9UGN5 1/20 0.46
ADRB2 P07550 1/20 0.45
ADRB1 P08588 1/20 0.45
ADRB3 P13945 1/20 0.45

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
SCHEMBL2304365 0.84 GSK3B (0.61) GSK3BCA1CA2TRPA1SLC6A3
SCHEMBL1436175 0.84 GSK3B (0.72) GSK3BCA1CA2TRPA1SLC6A3
SCHEMBL9559757 0.84 GSK3B (0.61) GSK3BCA1CA2TRPA1SLC6A3
SCHEMBL10275413 0.84 GSK3B (0.61) GSK3BCA1CA2TRPA1SLC6A3
SCHEMBL10121174 0.82 KDM4E (0.62) GSK3BCA1CA2KMT2AGAA
SCHEMBL16235131 0.81 GSK3B (0.58) GSK3BCA1CA2TRPA1SLC6A3
SCHEMBL28043144 0.81 GSK3B (0.58) GSK3BCA1CA2TRPA1SLC6A3
SCHEMBL25834998 0.81 GSK3B (0.44) GSK3BCA1CA2TRPA1SLC6A3
SCHEMBL7402177 0.81 GAA (0.48) GSK3BCA1CA2TRPA1SLC6A3
SCHEMBL6563777 0.81 GSK3B (0.45) GSK3BCA1CA2TRPA1SLC6A3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230348369-A1 NAMPT MODULATORS CYTOKINETICS, INC. 2023-11-02 US disclosed
WO-2022006439-A2 COMPOUND EMBODIMENTS FOR TREATING RETINAL DEGENERATION AND METHOD EMBODIMENTS OF MAKING AND USING THE SAME THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2022-01-06 WO disclosed
US-20170144984-A1 MODULATORS OF THE RELAXIN RECEPTOR 1 THE UNITED STATES OF AMERICA AS REPRESENTED BY SECRETARY DEPT OF HEALTH AND HUMAN SERVICE (US) 2017-05-25 US disclosed
US-20170144984-A1 MODULATORS OF THE RELAXIN RECEPTOR 1 THE UNITED STATES OF AMERICA AS REPRESENTED BY SECRETARY DEPT OF HEALTH AND HUMAN SERVICE (US) 2017-05-25 US disclosed
US-9452973-B2 Modulators of the relaxin receptor 1 THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2016-09-27 US disclosed
CN-105359292-A Combination of dopant compound and host compound and organic electroluminescent device comprising the same ROHM & HAAS ELECT MAT 2016-02-24 CN disclosed
US-9249145-B2 Heterocyclic derivatives of pyrazol-4-yl-pyrrolo[2,3-d]pyrimidines as janus kinase inhibitors INCYTE HOLDINGS CORPORATION (US) 2016-02-02 US disclosed
US-9115122-B2 Non-ATP dependent inhibitors of extracellular signal-regulated kinase (ERK) UNIVERSITY OF MARYLAND, BALTIMORE (US) 2015-08-25 US disclosed
US-20150119426-A1 MODULATORS OF THE RELAXIN RECEPTOR 1 THE FLORIDA INTERNATIONAL UNIVERSITY BOARD OF TRUSTEES 2015-04-30 US disclosed
WO-2015009076-A1 A COMBINATION OF A DOPANT COMPOUND AND A HOST COMPOUND AND AN ORGANIC ELECTROLUMINESCENT DEVICE COMPRISING THE SAME ROHM AND HAAS ELECTRONIC MATERIALS KOREA LTD. (KR) 2015-01-22 WO disclosed
US-20110190255-A1 HETEROCYCLIC COMPOUNDS BRISTOL-MYERS SQUIBB COMPANY 2011-08-04 US disclosed
US-20110178074-A1 ANTIPATHOGENIC BENZAMIDE COMPOUNDS GENESOFT PHARMACEUTICALS, INC. (US) 2011-07-21 US disclosed
US-20110059951-A1 HETEROCYCLIC DERIVATIVES OF PYRAZOL-4-YL-PYRROLO[2,3-d]PYRIMIDINES AS JANUS KINASE INHIBITORS INCYTE CORPORATION 2011-03-10 US disclosed
WO-2011017578-A1 SPHINGOSINE-1-PHOSPHATE RECEPTOR AGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2011-02-10 WO disclosed
WO-2011017578-A1 SPHINGOSINE-1-PHOSPHATE RECEPTOR AGONISTS BRISTOL-MYERS SQUIBB COMPANY (US) 2011-02-10 WO disclosed
US-7550458-B2 Tricycloundecane compounds useful as modulators of nuclear hormone receptor function BRISTOL-MYERS SQUIBB COMPANY (US) 2009-06-23 US disclosed
US-7550458-B2 Tricycloundecane compounds useful as modulators of nuclear hormone receptor function BRISTOL-MYERS SQUIBB COMPANY (US) 2009-06-23 US disclosed
US-20070088029-A1 Tricycloundecane compounds useful as modulators of nuclear hormone receptor function BRISTOL-MYERS SQUIBB COMPANY 2007-04-19 US disclosed
US-20070088029-A1 Tricycloundecane compounds useful as modulators of nuclear hormone receptor function BRISTOL-MYERS SQUIBB COMPANY 2007-04-19 US disclosed
US-20070078146-A1 Antiinflamamtory agents; antiarthritic agents; inflammatory bowel disorders; multiple sclerosis; asthma PHARMACIA CORPORATION 2007-04-05 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 (8 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-20150119426-A1 MODULATORS OF THE RELAXIN RECEPTOR 1 RXFP1, RXFP2, RXFP3 GSK3B 3116/4885CA1 3558/4885CA2 2494/4885
US-20230348369-A1 NAMPT MODULATORS NAMPT, NNT, NAPRT GSK3B 2703/4885CA1 4511/4885CA2 2721/4885
US-20110190255-A1 HETEROCYCLIC COMPOUNDS S1PR1, S1PR3, S1PR5 GSK3B 2835/4885CA1 4470/4885CA2 3237/4885
US-20110059951-A1 HETEROCYCLIC DERIVATIVES OF PYRAZOL-4-YL-PYRROLO[2,3-d]PYRIMIDINES AS JANUS KINASE INHIBITORS JAK3, JAK1, JAK2 GSK3B 1357/4885CA1 4663/4885CA2 4295/4885
US-20070078146-A1 Antiinflamamtory agents; antiarthritic agents; inflammatory bowel disorders; multiple sclerosis; asthma MAPK1, MAPK3, MAPK4 GSK3B 2810/4885CA1 3353/4885CA2 3978/4885
US-20110178074-A1 ANTIPATHOGENIC BENZAMIDE COMPOUNDS CASP3, BCL3, ME3 GSK3B 3512/4885CA1 4231/4885CA2 1465/4885
US-20070088029-A1 Tricycloundecane compounds useful as modulators of nuclear hormone receptor function VDR, ESRRB, NR5A1 GSK3B 3369/4885CA1 4161/4885CA2 4458/4885
US-20170144984-A1 MODULATORS OF THE RELAXIN RECEPTOR 1 RXFP1, RXFP2, RXFP3 GSK3B 3116/4885CA1 3558/4885CA2 2494/4885

“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.