SCHEMBL4386591

SCHEMBL4386591

COc1cncc(NC(=S)N2CCC(Oc3ccccc3C#N)CC2)c1

nearest known ligand 0.45

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
LMNA P02545 3/20 0.45
SMN1; SMN2 Q16637 2/20 0.45
ALOX12 P18054 1/20 0.45
PDE10A Q9Y233 1/20 0.44
NPY2R P49146 4/20 0.43
EPHX2 P34913 1/20 0.43
KMT2A Q03164 3/20 0.41
MEN1 O00255 2/20 0.41
MAPT P10636 2/20 0.41
HTT P42858 1/20 0.41
GPR6 P46095 1/20 0.41
KDM4E B2RXH2 1/20 0.40
GAA P10253 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
NPC1 O15118 1/20 0.40
RAB9A P51151 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
SCHEMBL4125008 0.84 NAMPT (0.45) PDE10ANPY2REPHX2MAPT
SCHEMBL4120219 0.69 OXTR (0.53) EPHX2MAPTKDM4E
SCHEMBL4130634 0.69 KDM4E (0.53) SMN1; SMN2MAPTKDM4E
SCHEMBL4655923 0.69 EPHX2 (0.56) SMN1; SMN2PDE10ANPY2REPHX2KMT2A
SCHEMBL3130466 0.68 HRH3 (0.55) LMNASMN1; SMN2PDE10ANPY2REPHX2
SCHEMBL13873170 0.67 EPHX2 (0.57) LMNASMN1; SMN2EPHX2GPR6KDM4E
SCHEMBL4119415 0.66 MEN1 (0.45) LMNAKMT2AMEN1KDM4EGAA
SCHEMBL4119908 0.66 NAMPT (0.44) LMNAMAPTHTT
SCHEMBL2636062 0.66 EPHX2 (0.53) SMN1; SMN2PDE10AEPHX2GPR6GAA
SCHEMBL23761235 0.66 EPHX2 (0.44) PDE10AEPHX2GPR6KDM4EGAA

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-1841758-B1 SUBSTITUTED TRIAZOLE DERIVATIVES AS OXYTOCIN ANTAGONISTS PFIZER LTD (GB) 2009-11-18 EP disclosed