SCHEMBL2744727

SCHEMBL2744727

NC(=O)c1[c]ccc(N2CCCN(Cc3cc(C(F)(F)F)ccc3Cl)CC2)n1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SCN9A Q15858 5/20 0.42
CASP1 P29466 2/20 0.42
CASP5 P51878 2/20 0.42
CASP4 P49662 1/20 0.42
ALDH1A1 P00352 2/20 0.41
MAPT P10636 1/20 0.41
TSHR P16473 1/20 0.41
OPRM1 P35372 1/20 0.40
OPRK1 P41145 1/20 0.40
MAOB P27338 1/20 0.39
MGLL Q99685 2/20 0.39
ABHD6 Q9BV23 2/20 0.39
PARP1 P09874 1/20 0.39
PARP2 Q9UGN5 1/20 0.39
CYP2D6 P10635 1/20 0.39
FPR3 P25089 1/20 0.39
FPR2 P25090 1/20 0.39
PLA2G7 Q13093 1/20 0.38
TRAP1 Q12931 2/20 0.38
GPR6 P46095 1/20 0.37

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
SCHEMBL2744813 0.83 OPRM1 (0.48) ALDH1A1MAPTOPRM1OPRK1MAOB
SCHEMBL16986663 0.80 CASP1 (0.44) CASP1CASP5CASP4ALDH1A1MAPT
SCHEMBL2744862 0.78 HRH3 (0.52) SCN9ACASP1CASP5CASP4ALDH1A1
SCHEMBL2744055 0.78 EPHX2 (0.43) SCN9AOPRM1OPRK1MGLL
SCHEMBL2744127 0.77 CASP1 (0.50) CASP1CASP5CASP4ALDH1A1TSHR
SCHEMBL2744540 0.77 OPRM1 (0.43) SCN9ACASP1CASP5CASP4ALDH1A1
SCHEMBL2744729 0.76 SMN1; SMN2 (0.47) CASP1CASP5CASP4ALDH1A1MAPT
SCHEMBL2744933 0.75 OPRM1 (0.45) ALDH1A1TSHROPRM1OPRK1
SCHEMBL3417566 0.75 MAPT (0.48) MAPTPARP1PARP2
SCHEMBL2744314 0.75 PPARG (0.43) CASP1CASP5CASP4ALDH1A1MAPT

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
EP-2363393-B1 Compounds and compositions as hedgehog pathway modulators NOVARTIS AG (CH) 2015-08-12 EP claimed
US-20120196849-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2012-08-02 US claimed
US-8178563-B2 Compounds and compositions as hedgehog pathway modulators IRM LLC (BM) 2012-05-15 US claimed
EP-2162190-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2010-03-17 EP claimed
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2009-08-13 US claimed
EP-2021328-A2 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2009-02-11 EP claimed
WO-2008154259-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2008-12-18 WO claimed
WO-2007131201-A2 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2007-11-15 WO claimed
EP-3023097-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS Novartis AG (CH) 2016-05-25 EP disclosed
EP-2363393-B1 Compounds and compositions as hedgehog pathway modulators NOVARTIS AG (CH) 2015-08-12 EP disclosed
US-20150209365-A1 Methods and Compositions for Treating Luekemia NOVARTIS AG (CH) 2015-07-30 US disclosed
US-20150025074-A1 METHODS AND COMPOSITIONS FOR TREATING SOLID TUMORS AND OTHER MALIGNANCIES BUONAMICI SILVIA (US) 2015-01-22 US disclosed
US-20140200217-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS DORSCH MARION (US) 2014-07-17 US disclosed
US-8778927-B2 Smoothened antagonism for the treatment of hedgehog pathway-related disorders NOVARTIS AG (CH) 2014-07-15 US disclosed
WO-2010037715-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS NOVARTIS AG (CH) 2010-04-08 WO disclosed
EP-2162190-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2010-03-17 EP disclosed
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2009-08-13 US disclosed
EP-2021328-A2 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2009-02-11 EP disclosed
WO-2008154259-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2008-12-18 WO disclosed
WO-2007131201-A2 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2007-11-15 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 (5 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-20150025074-A1 METHODS AND COMPOSITIONS FOR TREATING SOLID TUMORS AND OTHER MALIGNANCIES MTOR, ULK1, HRAS SCN9A 4589/4885CASP1 2384/4885CASP5 2432/4885
US-20150209365-A1 Methods and Compositions for Treating Luekemia MCL1, ABL1, BCR SCN9A 3863/4885CASP1 2563/4885CASP5 2110/4885
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO SCN9A 2609/4885CASP1 3551/4885CASP5 3304/4885
US-20120196849-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO SCN9A 2609/4885CASP1 3551/4885CASP5 3304/4885
US-20140200217-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS GLI1, SHH, SMO SCN9A 2395/4885CASP1 2946/4885CASP5 2573/4885

“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.