SCHEMBL8098018

SCHEMBL8098018

COc1cccc(CCNC(=O)C2(C(=O)NCCCCNC(=N)N)CCCC2)c1

nearest known ligand 0.53

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 3/20 0.51
MTNR1B P49286 3/20 0.51
ALDH1A1 P00352 2/20 0.49
POLB P06746 1/20 0.49
CA1 P00915 2/20 0.46
CA2 P00918 2/20 0.46
CA7 P43166 1/20 0.46
CA9 Q16790 1/20 0.46
CA14 Q9ULX7 1/20 0.46
CNR1 P21554 1/20 0.45
RAB9A P51151 1/20 0.44
LMNA P02545 1/20 0.43
CHRM2 P08172 1/20 0.43
CHRM1 P11229 1/20 0.43
CHRM3 P20309 1/20 0.43

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
SCHEMBL8091579 0.87 MTNR1A (0.41) MTNR1AMTNR1BALDH1A1POLBCA1
SCHEMBL8091593 0.86 MTNR1A (0.41) MTNR1AMTNR1BALDH1A1POLBCA1
SCHEMBL8083534 0.86 CA12 (0.52) ALDH1A1POLBCA1CA2CA9
SCHEMBL8089921 0.84 MMP8 (0.48) CA2CA9
SCHEMBL7442390 0.83 CA1 (0.41) MTNR1AMTNR1BALDH1A1POLBCA1
SCHEMBL2176344 0.82 CHRM2 (0.62) MTNR1AMTNR1BALDH1A1POLBCA1
SCHEMBL8090095 0.79 KDM4E (0.44) RAB9A
SCHEMBL8083610 0.79 MMP8 (0.54) POLBRAB9A
SCHEMBL8083592 0.78 FES (0.47) RAB9A
SCHEMBL8090157 0.77 MTNR1A (0.41) MTNR1AMTNR1BALDH1A1POLBCA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0792883-B1 Novel derivates of boronic acid, process for their preparation and pharmaceutical compositions containing them ADIR (FR) 2000-12-20 EP disclosed
EP-0792883-A1 Novel derivates of boronic acid, process for their preparation and pharmaceutical compositions containing them ADIR ET COMPAGNIE (FR) 1997-09-03 EP disclosed