SCHEMBL3901609

SCHEMBL3901609

Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CO

nearest known ligand 0.50

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KIF11 P52732 13/20 0.50
HDAC2 Q92769 1/20 0.47
AGXT P21549 1/20 0.43
MAOB P27338 1/20 0.42
MAP4K4 O95819 1/20 0.40
PSEN1 P49768 1/20 0.39
PSEN2 P49810 1/20 0.39
APH1B Q8WW43 1/20 0.39
NCSTN Q92542 1/20 0.39
APH1A Q96BI3 1/20 0.39
PSENEN Q9NZ42 1/20 0.39
DHODH Q02127 1/20 0.38
PARP1 P09874 1/20 0.38

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
SCHEMBL1261721 0.85 ALDH1A1 (0.46) KIF11
SCHEMBL3896342 0.84 KIF11 (0.52) KIF11HDAC2AGXTMAOB
SCHEMBL4891667 0.81 HDAC2 (0.47) KIF11HDAC2
SCHEMBL3786933 0.80 CYP3A4 (0.46) KIF11
SCHEMBL7329037 0.79 S1PR1 (0.47) KIF11AGXTMAOBPSEN1PSEN2
SCHEMBL3897630 0.79 KIF11 (0.62) KIF11
SCHEMBL3786738 0.78 HSD17B10 (0.52) HDAC2
SCHEMBL3903661 0.77 KIF11 (0.61) KIF11HDAC2AGXTMAOB
SCHEMBL13906337 0.77 KIF11 (0.51) KIF11AGXTMAOBPSEN1PSEN2
SCHEMBL3897640 0.77 CYP3A4 (0.65) KIF11HDAC2

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 7 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1706111-A4 COMPOUNDS, COMPOSITIONS AND METHODS SMITHKLINE BEECHAM CORP (US) 2009-03-04 EP disclosed
US-20080176830-A1 Compounds, Compositions, and Methods ADAMS NICHOLAS D 2008-07-24 US disclosed
EP-1874753-A2 COMPOUNDS, COMPOSITIONS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2008-01-09 EP disclosed
US-20070142460-A1 Compounds, compositions and methods CYTOKINETICS, INCORPORATED 2007-06-21 US disclosed
WO-2006113432-A2 COMPOUNDS, COMPOSITIONS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2006-10-26 WO disclosed
EP-1706111-A2 COMPOUNDS, COMPOSITIONS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2006-10-04 EP disclosed
WO-2005062847-A2 COMPOUNDS, COMPOSITIONS AND METHODS SMITHKLINE BEECHAM CORPORATION (US) 2005-07-14 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 (2 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-20080176830-A1 Compounds, Compositions, and Methods ALPP, PCNA, MKI67 KIF11 562/4885HDAC2 1216/4885AGXT 3518/4885
US-20070142460-A1 Compounds, compositions and methods ALPP, PCNA, MKI67 KIF11 824/4885HDAC2 1477/4885AGXT 3630/4885

“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.