SCHEMBL694494

SCHEMBL694494

Cc1ccc(F)c(F)c1C=O

nearest known ligand 0.38

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ERN1 O75460 2/20 0.38
CYP2C9 P11712 2/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2C19 P33261 1/20 0.38
PTGS2 P35354 7/20 0.35
PTGS1 P23219 3/20 0.34
ALDH1A1 P00352 2/20 0.33
TSHR P16473 1/20 0.33
CES2 O00748 1/20 0.32
CES1 P23141 1/20 0.32
ACHE P22303 1/20 0.32
CYP2D6 P10635 1/20 0.32
CYP2A6 P11509 1/20 0.31

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
SCHEMBL15339919 0.86 ERN1 (0.37) ERN1CYP2C9CYP3A4CYP2C19ALDH1A1
SCHEMBL1197434 0.82 CYP2C9 (0.45) ERN1CYP2C9CYP3A4CYP2C19PTGS2
SCHEMBL31685229 0.80 CYP2C9 (0.46) ERN1CYP2C9CYP3A4CYP2C19PTGS2
SCHEMBL415893 0.80 CYP2C9 (0.46) ERN1CYP2C9CYP3A4CYP2C19PTGS2
SCHEMBL24677699 0.78 ERN1 (0.46) ERN1CYP3A4PTGS2ALDH1A1
SCHEMBL14691491 0.78 ALDH1A1 (0.41) ERN1PTGS2PTGS1ALDH1A1TSHR
SCHEMBL1678780 0.78 ERN1 (0.48) ERN1CYP3A4ALDH1A1
SCHEMBL19792394 0.78 ERN1 (0.38) ERN1ALDH1A1TSHR
SCHEMBL14448986 0.78 ERN1 (0.36) ERN1CYP2C9CYP3A4CYP2C19ALDH1A1
SCHEMBL12384956 0.77 ERN1 (0.38) ERN1CYP2C9CYP3A4CYP2C19ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2018048969-A1 MULTI-TARGETED HETEROCYCLIC COMPOUNDS FOR THE TREATMENT OF NEURODEGENERATIVE DISEASES THE TRUSTEES OF THE UNIVERSITY OF PENNSYLVANIA (US) 2018-03-15 WO disclosed
US-8664411-B2 Tetrahydropyranochromene gamma secretase inhibitors MERCK SHARP & DOHME CORP. (US) 2014-03-04 US disclosed
EP-2421866-A1 3,3'-SPIROINDOLINONE DERIVATIVES AND THEIR USE FOR CANCER F. Hoffmann-La Roche AG (CH) 2012-02-29 EP disclosed
US-8076482-B2 3,3′-spiroindolinone derivatives HOFFMANN-LA ROCHE INC. (US) 2011-12-13 US disclosed
US-20110236400-A1 TETRAHYDROPYRANOCHROMENE GAMMA SECRETASE INHIBITORS SCHERING CORPORATION 2011-09-29 US disclosed
EP-2235017-B1 SPIROINDOLINONE DERIVATIVES AS ANTICANCER AGENTS HOFFMANN LA ROCHE (CH) 2011-09-14 EP disclosed
EP-1996591-B1 SPIROINDOLINONE DERIVATIVES HOFFMANN LA ROCHE (CH) 2011-01-12 EP disclosed
EP-1996591-B1 SPIROINDOLINONE DERIVATIVES HOFFMANN LA ROCHE (CH) 2011-01-12 EP disclosed
WO-2010121995-A1 3,3'-SPIROINDOLINONE DERIVATIVES AND THEIR USE FOR CANCER F. HOFFMANN-LA ROCHE AG (CH) 2010-10-28 WO disclosed
US-20100273819-A1 3,3'-Spiroindolinone Derivatives CHEN LI 2010-10-28 US disclosed
US-20080009486-A1 SPIROINDOLINONE DERIVATIVES HOFFMANN-LA ROCHE INC. 2008-01-10 US disclosed
US-20080009486-A1 SPIROINDOLINONE DERIVATIVES HOFFMANN-LA ROCHE INC. 2008-01-10 US disclosed
US-20080009486-A1 SPIROINDOLINONE DERIVATIVES HOFFMANN-LA ROCHE INC. 2008-01-10 US disclosed
WO-2007104714-A1 SPIROINDOLINONE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2007-09-20 WO disclosed
WO-2007104714-A1 SPIROINDOLINONE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2007-09-20 WO disclosed
WO-2007104664-A1 SPIROINDOLINONE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2007-09-20 WO disclosed
WO-2007104664-A1 SPIROINDOLINONE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2007-09-20 WO disclosed
US-20070213341-A1 Spiroindolinone derivatives CHEN LI 2007-09-13 US disclosed
US-20070213341-A1 Spiroindolinone derivatives CHEN LI 2007-09-13 US disclosed
US-20070213341-A1 Spiroindolinone derivatives CHEN LI 2007-09-13 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-20080009486-A1 SPIROINDOLINONE DERIVATIVES RB1, PKD1, KRAS ERN1 974/4885CYP2C9 1445/4885CYP3A4 756/4885
US-20100273819-A1 3,3'-Spiroindolinone Derivatives SIK3, RB1, CCND3 ERN1 1293/4885CYP2C9 3601/4885CYP3A4 2589/4885
US-20070213341-A1 Spiroindolinone derivatives MKI67, PKD1, RCC2 ERN1 2299/4885CYP2C9 1049/4885CYP3A4 407/4885
US-20110236400-A1 TETRAHYDROPYRANOCHROMENE GAMMA SECRETASE INHIBITORS BACE1, BACE2, APP ERN1 1941/4885CYP2C9 1287/4885CYP3A4 1047/4885

“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.