SCHEMBL3345905

SCHEMBL3345905

O=C(OCc1ccccc1)N1CC=C(C#Cc2ccn3nccc3n2)CC1

nearest known ligand 0.68

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GRM5 P41594 5/20 0.68
CYP3A4 P08684 4/20 0.44
CYP1A2 P05177 1/20 0.44
MEN1 O00255 2/20 0.41
KMT2A Q03164 2/20 0.41
NPSR1 Q6W5P4 1/20 0.41
SMN1; SMN2 Q16637 2/20 0.38
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
GRIN2B Q13224 5/20 0.38
CYP2D6 P10635 4/20 0.38
CYP2C9 P11712 4/20 0.38
ALDH1A1 P00352 1/20 0.38
GAA P10253 1/20 0.38
MAPT P10636 1/20 0.38
HPGD P15428 1/20 0.38
ALOX15 P16050 1/20 0.38
HSD17B10 Q99714 1/20 0.38
CYP2C19 P33261 1/20 0.37
DHFR P00374 1/20 0.37

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
SCHEMBL3348323 0.77 GRM5 (0.42) GRM5MEN1KMT2ANPSR1OGA
SCHEMBL7908663 0.74 GRM5 (0.65) GRM5CYP3A4CYP1A2MEN1KMT2A
SCHEMBL30267218 0.74 MEN1 (0.52) CYP3A4MEN1KMT2ANPSR1SMN1; SMN2
SCHEMBL38653964 0.70 GRM5 (0.48) GRM5CYP3A4CYP1A2MEN1KMT2A
SCHEMBL19046612 0.69 GRM5 (0.58) GRM5CYP3A4CYP1A2MEN1KMT2A
SCHEMBL21078113 0.68 GRM5 (0.57) GRM5MEN1KMT2ANPSR1SMN1; SMN2
SCHEMBL11957019 0.68 GRM5 (0.57) GRM5CYP3A4CYP1A2MEN1KMT2A
SCHEMBL11560889 0.68 GRM5 (0.57) GRM5MEN1KMT2ANPSR1SMN1; SMN2
SCHEMBL8315932 0.68 MEN1 (0.57) GRM5MEN1KMT2ANPSR1SMN1; SMN2
SCHEMBL1967458 0.68 MEN1 (0.55) GRM5CYP3A4CYP1A2MEN1KMT2A

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
WO-2010063487-A1 PYRAZOLOPYRIMIDINES, A PROCESS FOR THEIR PREPARATION AND THEIR USE AS MEDICINE MERZ PHARMA GMBH & CO. KGAA (DE) 2010-06-10 WO disclosed