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Sugi Predict / Compounds / SCHEMBL1029314

SCHEMBL1029314

SCHEMBL1029314

CCOC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PLK1 P53350 1/20 0.62
▸ ALDH1A1 P00352 10/20 0.54
▸ GAA P10253 4/20 0.54
▸ L3MBTL1 Q9Y468 4/20 0.53
▸ MAPT P10636 6/20 0.50
▸ POLB P06746 1/20 0.50
▸ GPR55 Q9Y2T6 1/20 0.50
▸ NTRK1 P04629 1/20 0.49
▸ MAPK14 Q16539 1/20 0.48
▸ HDAC3 O15379 1/20 0.48
▸ HDAC4 P56524 1/20 0.48
▸ HDAC1 Q13547 1/20 0.48
▸ HDAC6 Q9UBN7 1/20 0.48
▸ HPGD P15428 6/20 0.47
▸ KDM4E B2RXH2 5/20 0.47
▸ TDP1 Q9NUW8 2/20 0.47
▸ DGAT1 O75907 1/20 0.46
▸ RAB9A P51151 2/20 0.46
▸ SMN1; SMN2 Q16637 2/20 0.46
▸ HSD17B10 Q99714 2/20 0.46

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
SCHEMBL27683124 0.88 MAPK14 (0.62) PLK1ALDH1A1GAAL3MBTL1MAPT
SCHEMBL8189536 0.88 PLK1 (0.60) PLK1ALDH1A1GAAL3MBTL1MAPT
SCHEMBL403196 0.85 PLK1 (0.71) PLK1ALDH1A1GAAL3MBTL1MAPT
SCHEMBL6018784 0.82 ALDH1A1 (0.52) ALDH1A1GAAL3MBTL1MAPTMAPK14
SCHEMBL6018669 0.81 MAPK14 (0.65) ALDH1A1GAAL3MBTL1MAPTMAPK14
SCHEMBL1799551 0.80 PLK1 (0.72) PLK1ALDH1A1GAAL3MBTL1MAPT
SCHEMBL404394 0.80 PLK1 (0.71) PLK1ALDH1A1GAAL3MBTL1MAPT
SCHEMBL14234474 0.80 ALDH1A1 (0.59) ALDH1A1GAAL3MBTL1MAPTPOLB
SCHEMBL8423057 0.80 PLK1 (0.53) PLK1ALDH1A1GAAL3MBTL1MAPT
Hydrochloric Acid SCHEMBL8186534 0.79 PLK1 (0.69) PLK1ALDH1A1GAAL3MBTL1MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-101203503-B Novel thiophene derivatives ACTELION PHARMACEUTICALS LTD. (CH) 2011-12-28 — — CN disclosed
US-7951794-B2 Thiophene derivatives ACTELION PHARMACEUTICALS LTD. (CH) 2011-05-31 — — US disclosed
EP-1581509-B1 1-(AMINO)INDANES AS EDG RECEPTOR AGONISTS MERCK SHARP & DOHME (US) 2011-01-19 — — EP disclosed
US-20100075946-A1 NOVEL THIOPHENE DERIVATIVES ACTELION PHARMACEUTICALS LTD. (CH) 2010-03-25 — — US disclosed
EP-1575964-B1 N-(BENZYL)AMINOALKYL CARBOXYLATE, PHOSPHINATES, PHOSPHONATES AND TETRAZOLES AS EDG RECEPTOR AGONISTS MERCK & CO INC (US) 2009-11-11 — — EP disclosed
EP-1470137-B1 EDG RECEPTOR AGONISTS MERCK & CO INC (US) 2009-09-02 — — EP disclosed
US-7479504-B2 Edg receptor agonists MERCK & CO., INC. (US) 2009-01-20 — — US disclosed
CN-101203503-A Novel thiophene derivatives ACTELION PHARMACEUTICALS LTD (CH) 2008-06-18 — — CN disclosed
EP-1581509-A4 1-(AMINO)INDANES AND (1,2-DIHYDRO-3-AMINO)-BENZOFURANS, BENZOTHIOPHENES AND INDOLES AS EDG RECEPTOR AGONISTS MERCK & CO INC (US) 2008-04-23 — — EP disclosed
US-7351725-B2 N-(benzyl)aminoalkylcarboxylates, phosphinates, phosphonates and tetrazoles as Edg receptor agonists MERCK & CO., INC. (US) 2008-04-01 — — US disclosed
US-20050033055-A1 Edg receptor agonists MERCK SHARP & DOHME CORP. 2005-02-10 — — US disclosed
US-20050020837-A1 N-(benzyl)aminoalkylcarboxylates, phosphinates, phosphonates and tetrazoles as edg receptor agonists MERCK SHARP & DOHME CORP. 2005-01-27 — — US disclosed
EP-1469863-A2 SELECTIVE S1P1/EDG1 RECEPTOR AGONISTS Merck & Co., Inc. (US) 2004-10-27 — — EP disclosed
EP-1470137-A1 EDG RECEPTOR AGONISTS Merck & Co., Inc. (US) 2004-10-27 — — EP disclosed
WO-2004058149-A2 1-(AMINO)INDANES AND (1,2-DIHYDRO-3-AMINO)-BENZOFURANS, BENZOTHIOPHENES AND INDOLES MERCK & CO., INC. (US) 2004-07-15 — — WO disclosed
US-20040058894-A1 Selective S1P1/Edg1 receptor agonists DOHERTY GEORGE A (US) 2004-03-25 — — US disclosed
WO-2003061567-A2 SELECTIVE S1P1/EDG1 RECEPTOR AGONISTS MERCK & CO., INC. (US) 2003-07-31 — — WO disclosed
WO-2003062252-A1 EDG RECEPTOR AGONISTS MERCK & CO., INC. (US) 2003-07-31 — — WO disclosed
WO-2003062248-A2 N-(BENZYL)AMINOALKYLCARBOXYLATES, PHOSPHINATES, PHOSPHONATES AND TETRAZOLES AS EDG RECEPTOR AGONISTS MERCK & CO., INC. (US) 2003-07-31 — — WO disclosed
US-6013664-A REACTING THIOPHENE-2-CARBOXYLIC ACID DERIVATIVE WITH AMINE, HYDROXY OR MERCAPTO DERIVATIVES BAYER AKTIENGESELLSCHAFT (DE) 2000-01-11 — — 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 (4 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-20040058894-A1 Selective S1P1/Edg1 receptor agonists S1PR1, S1PR3, S1PR2 PLK1 993/4885ALDH1A1 2305/4885GAA 4052/4885
US-20050020837-A1 N-(benzyl)aminoalkylcarboxylates, phosphinates, phosphonates and tetrazoles as edg receptor agonists EDNRA, ADGRE5, GPR65 PLK1 2841/4885ALDH1A1 2747/4885GAA 3193/4885
US-20050033055-A1 Edg receptor agonists EDNRA, EDNRB, GPR65 PLK1 4451/4885ALDH1A1 874/4885GAA 2276/4885
US-20100075946-A1 NOVEL THIOPHENE DERIVATIVES TPMT, TSLP, NFATC1 PLK1 809/4885ALDH1A1 2314/4885GAA 3340/4885

“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.