SCHEMBL2744540

SCHEMBL2744540

NC(=O)c1[c]ccc(N2CCCN(Cc3cccc(F)c3F)CC2)n1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 1/20 0.43
OPRK1 P41145 1/20 0.43
AR P10275 1/20 0.42
POLB P06746 2/20 0.36
ALDH1A1 P00352 3/20 0.36
KDM4E B2RXH2 2/20 0.36
GAA P10253 1/20 0.36
NPC1 O15118 1/20 0.36
HTT P42858 2/20 0.35
MEN1 O00255 1/20 0.35
KMT2A Q03164 1/20 0.35
SCN9A Q15858 1/20 0.35
SCD O00767 1/20 0.35
GNRHR P30968 1/20 0.35
GPR6 P46095 1/20 0.34
LMNA P02545 1/20 0.34
DRD2 P14416 2/20 0.34
DRD3 P35462 2/20 0.34
CASP1 P29466 1/20 0.34
CASP4 P49662 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
SCHEMBL2744933 0.89 OPRM1 (0.45) OPRM1OPRK1POLBALDH1A1KDM4E
SCHEMBL2744469 0.82 FAAH (0.45) OPRM1OPRK1POLBALDH1A1KDM4E
SCHEMBL2744099 0.82 OPRM1 (0.39) OPRM1OPRK1ALDH1A1KDM4ESCN9A
SCHEMBL2744862 0.81 HRH3 (0.52) OPRM1OPRK1ALDH1A1NPC1SCN9A
SCHEMBL2744055 0.81 EPHX2 (0.43) OPRM1OPRK1SCN9ASCD
SCHEMBL2743769 0.81 NCF1 (0.45) OPRM1OPRK1POLBALDH1A1KDM4E
SCHEMBL2744813 0.81 OPRM1 (0.48) OPRM1OPRK1POLBALDH1A1KDM4E
SCHEMBL2744486 0.80 KDM4E (0.47) OPRM1OPRK1POLBALDH1A1KDM4E
SCHEMBL2744127 0.79 CASP1 (0.50) OPRM1OPRK1POLBALDH1A1KDM4E
SCHEMBL2744820 0.78 OPRM1 (0.41) OPRM1OPRK1ALDH1A1KDM4EHTT

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 30 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
US-20100197659-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOD PATHWAY MODULATORS IRM LLC (BM) 2010-08-05 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
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 (6 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 OPRM1 4441/4885OPRK1 4090/4885AR 1624/4885
US-20150209365-A1 Methods and Compositions for Treating Luekemia MCL1, ABL1, BCR OPRM1 3463/4885OPRK1 4416/4885AR 2443/4885
US-20100197659-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOD PATHWAY MODULATORS GLI1, SHH, GLI2 OPRM1 3634/4885OPRK1 4146/4885AR 3327/4885
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO OPRM1 4393/4885OPRK1 4519/4885AR 3759/4885
US-20120196849-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO OPRM1 4393/4885OPRK1 4519/4885AR 3759/4885
US-20140200217-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS GLI1, SHH, SMO OPRM1 4872/4885OPRK1 4783/4885AR 2637/4885

“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.