SCHEMBL553786

SCHEMBL553786

CC(C)C(=O)c1cc(Br)cs1

nearest known ligand 0.65

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CES2 O00748 1/20 0.65
CES1 P23141 1/20 0.65
ALDH1A1 P00352 3/20 0.50
GSK3B P49841 2/20 0.50
LMNA P02545 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.41
MELK Q14680 1/20 0.40
MAPT P10636 3/20 0.38
NPSR1 Q6W5P4 2/20 0.38
MAPK1 P28482 1/20 0.38
CASP1 P29466 1/20 0.38
CASP7 P55210 1/20 0.38
HSD17B10 Q99714 1/20 0.38
TP53 P04637 1/20 0.38
ALAD P13716 1/20 0.38
DAO P14920 2/20 0.36
FFAR1 O14842 1/20 0.36
KDM4E B2RXH2 1/20 0.34
DBH P09172 1/20 0.34
GAA P10253 1/20 0.34

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
SCHEMBL195427 0.79 DAO (0.61) CES2CES1GSK3BMAPTNPSR1
SCHEMBL2933068 0.79 CES2 (0.59) CES2CES1ALDH1A1GSK3BLMNA
SCHEMBL23300753 0.78 CES2 (0.48) CES2CES1ALDH1A1GSK3BLMNA
SCHEMBL18830907 0.78 CES2 (0.38) CES2CES1ALDH1A1GSK3BLMNA
SCHEMBL3450 0.76
SCHEMBL27623970 0.75 CES2 (0.73) CES2CES1ALDH1A1GSK3BLMNA
SCHEMBL12514042 0.75 CES2 (0.35) CES2CES1ALDH1A1LMNAMAPT
SCHEMBL21524753 0.75 CES2 (0.35) CES2CES1MAPTNPSR1TP53
SCHEMBL24669892 0.75 ALDH1A1 (0.65) CES2CES1ALDH1A1GSK3BLMNA
SCHEMBL10266903 0.75 CES2 (0.53) CES2CES1ALDH1A1GSK3BLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8372875-B2 Indole carboxamides as IKK2 inhibitors GlaxoSmithKline, LLC (US) 2013-02-12 US disclosed
US-8372875-B2 Indole carboxamides as IKK2 inhibitors GlaxoSmithKline, LLC (US) 2013-02-12 US disclosed
US-8372875-B2 Indole carboxamides as IKK2 inhibitors GlaxoSmithKline, LLC (US) 2013-02-12 US disclosed
US-8354406-B2 Chemical compounds GLAXOSMITHKLINE LLC (US) 2013-01-15 US disclosed
US-20120040958-A1 INDOLE CARBOXAMIDES AS IKK2 INHIBITORS GLAXOSMITHKLINE LLC 2012-02-16 US disclosed
US-20120040958-A1 INDOLE CARBOXAMIDES AS IKK2 INHIBITORS GLAXOSMITHKLINE LLC 2012-02-16 US disclosed
US-20120040958-A1 INDOLE CARBOXAMIDES AS IKK2 INHIBITORS GLAXOSMITHKLINE LLC 2012-02-16 US disclosed
US-20120035164-A1 CHEMICAL COMPOUNDS GLAXOSMITHKLINE LLC 2012-02-09 US disclosed
US-8071584-B2 Indole carboxamides as IKK2 inhibitors GLAXOSMITHKLINE LLC (US) 2011-12-06 US disclosed
US-8071584-B2 Indole carboxamides as IKK2 inhibitors GLAXOSMITHKLINE LLC (US) 2011-12-06 US disclosed
US-8063071-B2 Chemical compounds GlaxoSmithKline, LLC (US) 2011-11-22 US disclosed
US-20100130468-A1 INDOLE CARBOXAMIDES AS IKK2 INHIBITORS GLAXOSMITHKLINE LLC 2010-05-27 US disclosed
US-20100130468-A1 INDOLE CARBOXAMIDES AS IKK2 INHIBITORS GLAXOSMITHKLINE LLC 2010-05-27 US disclosed
US-20100130468-A1 INDOLE CARBOXAMIDES AS IKK2 INHIBITORS GLAXOSMITHKLINE LLC 2010-05-27 US disclosed
EP-2139322-A1 INDOLE CARBOXAMIDES AS IKK2 INHIBITORS Smithkline Beecham Corporation (US) 2010-01-06 EP disclosed
US-20090143372-A1 CHEMICAL COMPOUNDS GLAXOSMITHKLINE LLC 2009-06-04 US disclosed
WO-2008118724-A1 INDOLE CARBOXAMIDES AS IKK2 INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2008-10-02 WO disclosed
WO-2008118724-A1 INDOLE CARBOXAMIDES AS IKK2 INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2008-10-02 WO disclosed
EP-1896014-A2 CHEMICAL COMPOUNDS Smithkline Beecham Corporation (US) 2008-03-12 EP disclosed
WO-2007005534-A2 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2007-01-11 WO 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-20120035164-A1 CHEMICAL COMPOUNDS IKBKG, NFKBIA, RELA CES2 3526/4885CES1 2876/4885ALDH1A1 2634/4885
US-20120040958-A1 INDOLE CARBOXAMIDES AS IKK2 INHIBITORS IDO2, IDO1, NFKBIA CES2 4072/4885CES1 2965/4885ALDH1A1 3293/4885
US-20090143372-A1 CHEMICAL COMPOUNDS IKBKG, NFKBIA, RELA CES2 3526/4885CES1 2876/4885ALDH1A1 2634/4885
US-20100130468-A1 INDOLE CARBOXAMIDES AS IKK2 INHIBITORS IDO2, IDO1, NFKBIA CES2 4086/4885CES1 2942/4885ALDH1A1 3303/4885

“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.