SCHEMBL473623

SCHEMBL473623

CC(OC(=O)Oc1ccc([N+](=O)[O-])cc1)C(F)(F)F

nearest known ligand 0.51

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 1/20 0.51
GAA P10253 1/20 0.50
BCL9 O00512 1/20 0.48
CTNNB1 P35222 1/20 0.48
SMN1; SMN2 Q16637 2/20 0.44
ALDH1A1 P00352 2/20 0.44
KMT2A Q03164 4/20 0.43
PKM P14618 1/20 0.43
MGLL Q99685 2/20 0.43
MAPT P10636 3/20 0.42
MEN1 O00255 2/20 0.42
NPC1 O15118 1/20 0.42
HTT P42858 1/20 0.42
RAB9A P51151 1/20 0.42
HSPB1 P04792 1/20 0.41
LMNA P02545 1/20 0.40

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
SCHEMBL3713471 1.00 HTR2A (0.51) HTR2AGAABCL9CTNNB1SMN1; SMN2
SCHEMBL16556353 1.00 HTR2A (0.51) HTR2AGAABCL9CTNNB1SMN1; SMN2
SCHEMBL1059539 0.83 HTR2A (0.60) HTR2AGAABCL9CTNNB1SMN1; SMN2
SCHEMBL23922815 0.81 HTR2A (0.54) HTR2AGAABCL9CTNNB1SMN1; SMN2
SCHEMBL21097121 0.81 HTR2A (0.54) HTR2AGAABCL9CTNNB1SMN1; SMN2
SCHEMBL2233306 0.81 HTR2A (0.54) HTR2AGAABCL9CTNNB1SMN1; SMN2
SCHEMBL27126 0.81 HTR2A (0.54) HTR2AGAABCL9CTNNB1SMN1; SMN2
SCHEMBL21098059 0.81 HTR2A (0.54) HTR2AGAABCL9CTNNB1SMN1; SMN2
SCHEMBL16823450 0.79 GAA (0.53) HTR2AGAABCL9CTNNB1SMN1; SMN2
SCHEMBL15459741 0.79 HTR2A (0.53) HTR2AGAABCL9CTNNB1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8975277-B2 2,3-dihydrofuro[2,3-c]pyridin-2-ylpiperidine derivatives BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-03-10 US disclosed
US-8492397-B2 Aminopyridine derivatives having Aurora A selective inhibitory action VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-07-23 US disclosed
US-8263632-B2 Aminopyridine derivatives having Aurora A selective inhibitory action VERTEX PHARMACEUTICALS INCOPORATED (US) 2012-09-11 US disclosed
US-20120029004-A1 NOVEL AMINOPYRIDINE DERIVATIVES HAVING AURORA A SELECTIVE INHIBITORY ACTION BANYU PHARMACEUTICALS CO., LTD. (JP) 2012-02-02 US disclosed
EP-2411011-A1 NOVEL AMINOPYRIDINE DERIVATIVES HAVING AURORA A SELECTIVE INHIBITORY ACTION MSD K.K. (JP) 2012-02-01 EP disclosed
EP-2411010-A1 NOVEL AMINOPYRIDINE DERIVATIVES HAVING AURORA A SELECTIVE INHIBITORY ACTION MSD K.K. (JP) 2012-02-01 EP disclosed
US-20120015940-A1 NOVEL AMINOPYRIDINE DERIVATIVES HAVING AURORA A SELECTIVE INHIBITORY ACTION BANYU PHARMACEUTICALS CO., LTD. (JP) 2012-01-19 US disclosed
WO-2010111050-A1 NOVEL AMINOPYRIDINE DERIVATIVES HAVING AURORA A SELECTIVE INHIBITORY ACTION BANYU PHARMACEUTICAL CO., LTD. (JP) 2010-09-30 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-20120015940-A1 NOVEL AMINOPYRIDINE DERIVATIVES HAVING AURORA A SELECTIVE INHIBITORY ACTION AURKA, AURKC, AURKB HTR2A 2129/4885GAA 4465/4885BCL9 3165/4885
US-20120029004-A1 NOVEL AMINOPYRIDINE DERIVATIVES HAVING AURORA A SELECTIVE INHIBITORY ACTION AURKA, AURKC, AURKB HTR2A 1602/4885GAA 4491/4885BCL9 3325/4885

“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.