SCHEMBL6976541

SCHEMBL6976541

COc1ccc2nc(C(=O)[C@H](CCCNC(=N)N)N3CCC[C@H]3C(N)=O)sc2c1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAOB P27338 2/20 0.47
MAOA P21397 1/20 0.47
TP53 P04637 5/20 0.45
CYP1A2 P05177 1/20 0.45
CYP2D6 P10635 1/20 0.45
CYP2C9 P11712 1/20 0.45
KMT2A Q03164 3/20 0.44
LMNA P02545 2/20 0.43
RAB9A P51151 3/20 0.43
NPC1 O15118 2/20 0.43
LCK P06239 1/20 0.41
ITK Q08881 1/20 0.41
MAPT P10636 6/20 0.41
ALDH1A1 P00352 2/20 0.41
MEN1 O00255 1/20 0.41
POLB P06746 1/20 0.41
MAPK1 P28482 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41
SMN1; SMN2 Q16637 4/20 0.41
HPGD P15428 1/20 0.41

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
SCHEMBL6976769 0.90 MAOB (0.44) MAOBMAOAMAPTDPP4
SCHEMBL6976617 0.89 SMYD3 (0.42) MAOBTP53CYP1A2CYP2C9LMNA
SCHEMBL6976473 0.88 RAB9A (0.37) MAOBTP53KMT2ALMNARAB9A
SCHEMBL6976833 0.88 F2 (0.36) MAOBTP53RAB9ANPC1MAPT
SCHEMBL6972547 0.87 F2 (0.43) MAOB
SCHEMBL6975942 0.87 F2 (0.35) MAOBMAOATP53CYP1A2CYP2D6
SCHEMBL7496053 0.85 TP53 (0.39) MAOBMAOATP53CYP1A2CYP2D6
SCHEMBL6970495 0.77 LMNA (0.35) LMNAALDH1A1MAPK1SMN1; SMN2DPP4
SCHEMBL8939612 0.76 F2 (0.40) MAOBMAPT
SCHEMBL6976859 0.76 F2 (0.39) SMN1; SMN2

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-0833839-B1 PEPTIDYL HETEROCYCLES USEFUL IN THE TREATMENT OF THROMBIN RELATED DISORDERS ORTHO PHARMA CORP (US) 2003-01-08 EP claimed