SCHEMBL2744729

SCHEMBL2744729

Nc1ccc(N2CCCN(Cc3cc(C(F)(F)F)ccc3Cl)CC2)nc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 2/20 0.47
LMNA P02545 1/20 0.47
BCL2L1 Q07817 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
CASP1 P29466 1/20 0.44
CASP4 P49662 1/20 0.44
CASP5 P51878 1/20 0.44
DHFR P00374 1/20 0.43
KDM4E B2RXH2 2/20 0.43
OPRM1 P35372 1/20 0.42
OPRK1 P41145 1/20 0.42
SMO Q99835 1/20 0.42
KMT2A Q03164 1/20 0.41
PKM P14618 1/20 0.41
DRD4 P21917 1/20 0.41
GRM2 Q14416 1/20 0.41
ALDH1A1 P00352 2/20 0.41
MAPT P10636 2/20 0.41
TSHR P16473 1/20 0.41
TDP1 Q9NUW8 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
SCHEMBL16986663 0.82 CASP1 (0.44) SMN1; SMN2LMNAL3MBTL1CASP1CASP4
SCHEMBL2744814 0.80 GALR3 (0.52) SMN1; SMN2BCL2L1L3MBTL1KDM4EOPRM1
SCHEMBL11964050 0.78 MAPT (0.48) SMN1; SMN2KDM4EMAPT
SCHEMBL4236352 0.77 ALDH1A1 (0.58) SMN1; SMN2L3MBTL1CASP1CASP4CASP5
SCHEMBL2744727 0.76 SCN9A (0.42) CASP1CASP4CASP5OPRM1OPRK1
SCHEMBL4235827 0.76 ALDH1A1 (0.61) SMN1; SMN2L3MBTL1KDM4EKMT2AALDH1A1
SCHEMBL2744056 0.74 EPHX2 (0.49) OPRM1OPRK1
SCHEMBL2744864 0.74 HRH3 (0.60) BCL2L1L3MBTL1CASP1CASP5OPRM1
SCHEMBL16339951 0.74 MAPT (0.55) SMN1; SMN2LMNAL3MBTL1KDM4ESMO
SCHEMBL2744541 0.73 AR (0.49) SMN1; SMN2KDM4EOPRM1OPRK1KMT2A

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 SMN1; SMN2 2774/4885LMNA 3318/4885BCL2L1 1005/4885
US-20150209365-A1 Methods and Compositions for Treating Luekemia MCL1, ABL1, BCR SMN1; SMN2 4283/4885LMNA 2318/4885BCL2L1 62/4885
US-20100197659-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOD PATHWAY MODULATORS GLI1, SHH, GLI2 SMN1; SMN2 3424/4885LMNA 4269/4885BCL2L1 106/4885
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO SMN1; SMN2 3605/4885LMNA 4488/4885BCL2L1 364/4885
US-20120196849-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO SMN1; SMN2 3605/4885LMNA 4488/4885BCL2L1 364/4885
US-20140200217-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS GLI1, SHH, SMO SMN1; SMN2 1786/4885LMNA 3537/4885BCL2L1 1058/4885

“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.