SCHEMBL4676752

SCHEMBL4676752

O=C(OCc1ccc(OCc2ccccc2)cc1)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 4/20 0.51
NPC1 O15118 4/20 0.51
RAB9A P51151 4/20 0.51
CYP2C19 P33261 1/20 0.49
KMT2A Q03164 2/20 0.49
MEN1 O00255 1/20 0.49
NPSR1 Q6W5P4 1/20 0.49
S1PR5 Q9H228 1/20 0.48
FAAH O00519 1/20 0.46
HRH3 Q9Y5N1 2/20 0.46
GRIN2B Q13224 2/20 0.45
TP53 P04637 1/20 0.45
SLC6A7 Q99884 1/20 0.44
CHRNB2 P17787 1/20 0.43
CHRNA5 P30532 1/20 0.43
CHRNA7 P36544 1/20 0.43
CHRNA4 P43681 1/20 0.43
FNTA P49354 1/20 0.43
FNTB P49356 1/20 0.43
PGGT1B P53609 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
SCHEMBL4677077 0.92 GRIN2B (0.48) SMN1; SMN2NPC1RAB9ACYP2C19KMT2A
SCHEMBL4681023 0.87 GRIN2B (0.52) SMN1; SMN2NPC1RAB9ACYP2C19KMT2A
SCHEMBL27518509 0.87 MEN1 (0.62) SMN1; SMN2NPC1RAB9ACYP2C19KMT2A
SCHEMBL22397770 0.83 POLB (0.52) SMN1; SMN2KMT2AMEN1NPSR1
SCHEMBL13327274 0.83 POLB (0.52) SMN1; SMN2KMT2AMEN1NPSR1
SCHEMBL4681029 0.81 MEN1 (0.56) SMN1; SMN2NPC1RAB9ACYP2C19KMT2A
SCHEMBL3219970 0.80 FABP5 (0.49) SMN1; SMN2NPC1RAB9AKMT2A
SCHEMBL7120241 0.80 SMN1; SMN2 (0.49) SMN1; SMN2NPC1RAB9ACYP2C19KMT2A
SCHEMBL7344538 0.80 SMN1; SMN2 (0.49) SMN1; SMN2NPC1RAB9ACYP2C19KMT2A
SCHEMBL28885314 0.80 SMN1; SMN2 (0.49) SMN1; SMN2NPC1RAB9ACYP2C19KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1343775-B1 PIPERAZINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2008-06-04 EP disclosed
US-7022707-B2 Piperazine derivatives HOFFMAN-LA ROCHE INC. (US) 2006-04-04 US disclosed
US-20040235859-A1 Novel piperazine derivatives ADAMS DAVID REGINALD (GB) 2004-11-25 US disclosed
EP-1343775-A2 PIPERAZINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2003-09-17 EP disclosed
US-20020143020-A1 Novel piperazine derivatives VERNALIS RESEARCH LIMITED (GB) 2002-10-03 US disclosed
WO-2002048124-A2 PIPERAZINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2002-06-20 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20020143020-A1 Novel piperazine derivatives CYP4B1, UGT1A1, CYP1B1 SMN1; SMN2 1517/4885NPC1 142/4885RAB9A 1070/4885
US-20040235859-A1 Novel piperazine derivatives CYP4B1, UGT1A1, CYP1B1 SMN1; SMN2 1517/4885NPC1 142/4885RAB9A 1070/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.