SCHEMBL2744444

SCHEMBL2744444

Nc1ccc(N2CCN(Cc3cccc(F)c3)CC2)nc1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.61
MEN1 O00255 2/20 0.61
KMT2A Q03164 2/20 0.61
HSD17B10 Q99714 1/20 0.61
DRD2 P14416 5/20 0.56
DRD4 P21917 4/20 0.56
DRD3 P35462 4/20 0.56
SMN1; SMN2 Q16637 3/20 0.52
RET P07949 1/20 0.49
OPRM1 P35372 1/20 0.47
OPRK1 P41145 1/20 0.47
MAPT P10636 1/20 0.46
NPBWR1 P48145 1/20 0.46
MCHR1 Q99705 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
KCNH2 Q12809 1/20 0.45
LMNA P02545 2/20 0.45
TSHR P16473 2/20 0.45
KDM4E B2RXH2 1/20 0.45
HPGD P15428 1/20 0.45

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
SCHEMBL2744600 0.85 SIGMAR1 (0.57) ALDH1A1SMN1; SMN2RETMAPTNPBWR1
SCHEMBL2744707 0.84 ALDH1A1 (0.61) ALDH1A1DRD4MAPTNPBWR1MCHR1
SCHEMBL27739905 0.82 OPRM1 (0.70) ALDH1A1MEN1KMT2AHSD17B10DRD2
SCHEMBL2744426 0.82 RET (0.53) ALDH1A1DRD2DRD4DRD3SMN1; SMN2
SCHEMBL18280202 0.81 TNF (0.44) ALDH1A1MEN1KMT2AHSD17B10SMN1; SMN2
SCHEMBL6698997 0.80 ALDH1A1 (0.60) ALDH1A1MEN1KMT2AHSD17B10DRD2
SCHEMBL2744864 0.80 HRH3 (0.60) ALDH1A1DRD4OPRM1OPRK1MAPT
SCHEMBL2744916 0.80 CASP1 (0.57) ALDH1A1DRD2DRD4DRD3RET
SCHEMBL31071930 0.79 RET (0.47) ALDH1A1MEN1KMT2AHSD17B10DRD2
SCHEMBL28469772 0.79 RET (0.47) ALDH1A1MEN1KMT2AHSD17B10DRD2

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 27 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
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2009-08-13 US claimed
CN-101437800-A Compounds and compositions as HEDGEHOG pathway modulators IRM LLC (BM) 2009-05-20 CN claimed
EP-2021328-A2 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2009-02-11 EP claimed
WO-2007131201-A2 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2007-11-15 WO claimed
CN-102746285-B Compounds and compositions as HEDGEHOG pathway modulators 太阳制药国际公司 2022-01-14 CN disclosed
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
EP-2464423-A1 METHODS AND COMPOSITIONS FOR TREATING LEUKEMIA Novartis AG (CH) 2012-06-20 EP disclosed
US-8178563-B2 Compounds and compositions as hedgehog pathway modulators IRM LLC (BM) 2012-05-15 US disclosed
US-20100197659-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOD PATHWAY MODULATORS IRM LLC (BM) 2010-08-05 US disclosed
WO-2010037715-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS NOVARTIS AG (CH) 2010-04-08 WO disclosed
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2009-08-13 US disclosed
CN-101437800-A Compounds and compositions as HEDGEHOG pathway modulators IRM LLC (BM) 2009-05-20 CN 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 ALDH1A1 4518/4885MEN1 1081/4885KMT2A 1419/4885
US-20150209365-A1 Methods and Compositions for Treating Luekemia MCL1, ABL1, BCR ALDH1A1 1851/4885MEN1 4287/4885KMT2A 610/4885
US-20100197659-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOD PATHWAY MODULATORS GLI1, SHH, GLI2 ALDH1A1 1475/4885MEN1 1367/4885KMT2A 1709/4885
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO ALDH1A1 2214/4885MEN1 1268/4885KMT2A 1200/4885
US-20120196849-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO ALDH1A1 2214/4885MEN1 1268/4885KMT2A 1200/4885
US-20140200217-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS GLI1, SHH, SMO ALDH1A1 2845/4885MEN1 521/4885KMT2A 1238/4885

“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.