SCHEMBL4405571

SCHEMBL4405571

CC(C)COc1cccc2[nH]c(OC(=O)NC3CCN(CCN4CCC(C)CC4)CC3)cc12

nearest known ligand 0.45

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 3/20 0.39
ALDH1A1 P00352 2/20 0.39
HSD17B10 Q99714 1/20 0.39
PARP1 P09874 1/20 0.38
LMNA P02545 1/20 0.38
ADRB3 P13945 2/20 0.38
HTR1A P08908 4/20 0.37
HTR7 P34969 3/20 0.37
MEN1 O00255 1/20 0.37
KMT2A Q03164 1/20 0.37
HRH3 Q9Y5N1 2/20 0.37
RXFP1 Q9HBX9 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36

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
SCHEMBL4402091 0.93 LMNA (0.42) ALDH1A1PARP1LMNAADRB3HTR1A
SCHEMBL4551166 0.93 LMNA (0.42) ALDH1A1PARP1LMNAADRB3HTR1A
SCHEMBL4396585 0.93 LMNA (0.40) PARP1LMNAADRB3HTR1AHTR7
SCHEMBL4409085 0.90 LMNA (0.40) PARP1LMNAADRB3HTR1AHTR7
SCHEMBL4406705 0.89 LMNA (0.38) KDM4EPARP1LMNAADRB3HTR1A
SCHEMBL4405829 0.89 PARP1 (0.37) PARP1LMNAADRB3HTR1AHTR7
SCHEMBL4406787 0.89 PARP1 (0.37) PARP1LMNAADRB3HTR1AHTR7
SCHEMBL4406828 0.88 PARP1 (0.37) PARP1LMNAADRB3HTR1AHTR7
SCHEMBL4401911 0.88 HTR1A (0.38) PARP1LMNAADRB3HTR1AHTR7
SCHEMBL4404560 0.87 PARP1 (0.38) PARP1LMNAADRB3HTR1AHTR7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1720859-B1 CHEMOKINE RECEPTOR ANTAGONISTS NOVARTIS AG (CH) 2009-12-23 EP claimed