SCHEMBL4563352

SCHEMBL4563352

O=C(c1ccccc1)C1CNCCN1C#Cc1ccccn1

nearest known ligand 0.37

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
GRM5 P41594 7/20 0.36
SIGMAR1 Q99720 1/20 0.35
CHRNB2 P17787 1/20 0.35
CHRNB4 P30926 1/20 0.35
CHRNA3 P32297 1/20 0.35
CHRNA7 P36544 1/20 0.35
CHRNA4 P43681 1/20 0.35
KMT2A Q03164 1/20 0.34
HSD17B10 Q99714 2/20 0.34
L3MBTL1 Q9Y468 2/20 0.34
FFAR1 O14842 1/20 0.34
KDM4E B2RXH2 1/20 0.34
GAA P10253 1/20 0.34
CYP1A2 P05177 1/20 0.33
HSD17B2 P37059 1/20 0.33
USP2 O75604 1/20 0.33
ALDH1A1 P00352 1/20 0.33
TSHR P16473 1/20 0.33
PLD1 Q13393 1/20 0.33

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
SCHEMBL4563423 0.83 SIGMAR1 (0.40) GRM5SIGMAR1CHRNB2CHRNB4CHRNA3
SCHEMBL3451086 0.78 SIGMAR1 (0.44) SIGMAR1CHRNB2CHRNB4CHRNA3CHRNA7
SCHEMBL4552600 0.76 SIGMAR1 (0.43) SIGMAR1CHRNB2CHRNB4CHRNA3CHRNA7
SCHEMBL4563353 0.73 SIGMAR1 (0.41) GRM5SIGMAR1CHRNB2CHRNB4CHRNA3
SCHEMBL3801432 0.69 SIGMAR1 (0.46) SIGMAR1CHRNB2CHRNB4CHRNA3CHRNA7
SCHEMBL22467693 0.69 SIGMAR1 (0.46) SIGMAR1CHRNB2CHRNB4CHRNA3CHRNA7
SCHEMBL8595770 0.68 SLC6A2 (0.49) SIGMAR1CHRNB2CHRNB4CHRNA3CHRNA7
SCHEMBL11590269 0.68 SIGMAR1 (0.53) SIGMAR1CHRNB2CHRNB4CHRNA3CHRNA7
SCHEMBL6894029 0.67 HTR2C (0.40) SIGMAR1KMT2AALDH1A1
SCHEMBL8498078 0.67 SIGMAR1 (0.44) SIGMAR1CHRNB2CHRNB4CHRNA3CHRNA7

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
US-20090325964-A1 Piperazine Metabotropic Glutamate Receptor 5 (MGLUR5) Negative Allosteric Modulators For Anxiety/Depression WYETH (US) 2009-12-31 US 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 (1 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-20090325964-A1 Piperazine Metabotropic Glutamate Receptor 5 (MGLUR5) Negative Allosteric Modulators For Anxiety/Depression GRM5, GRIK5, GRM1 GRM5 1/4885SIGMAR1 413/4885CHRNB2 203/4885

“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.