SCHEMBL4421904

SCHEMBL4421904

N#Cc1cccnc1N1CCN(C(=O)c2cccc(C#Cc3ccccc3)c2)CC1

nearest known ligand 0.67

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
PARP1 P09874 9/20 0.59
PARP2 Q9UGN5 9/20 0.59
PARP3 Q9Y6F1 9/20 0.59
TNKS O95271 1/20 0.58
PARP6 Q2NL67 1/20 0.58
TNKS2 Q9H2K2 1/20 0.58
KDM4E B2RXH2 2/20 0.57
ALDH1A1 P00352 1/20 0.57
TDP1 Q9NUW8 1/20 0.57

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
SCHEMBL4323093 0.90 KDM4E (0.58) PARP1PARP2PARP3TNKSPARP6
SCHEMBL4319210 0.89 KDM4E (0.54) PARP1PARP2PARP3TNKSPARP6
SCHEMBL4422043 0.87 KDM4E (0.52) PARP1PARP2PARP3KDM4EALDH1A1
SCHEMBL4417052 0.82 HSD11B1 (0.76)
SCHEMBL26295625 0.82 ALDH1A1 (0.69) PARP1PARP2PARP3TNKSPARP6
SCHEMBL12203374 0.81 PARP1 (0.63) PARP1PARP2PARP3TNKSPARP6
SCHEMBL4321986 0.80 MEN1 (0.69) KDM4EALDH1A1
SCHEMBL5901321 0.78 KDM4E (0.68) KDM4EALDH1A1TDP1
SCHEMBL94920 0.78 KDM4E (0.64) PARP1PARP2PARP3TNKSPARP6
SCHEMBL4413754 0.78 MEN1 (0.52) PARP1

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 PARP1 4588/4885PARP2 4621/4885PARP3 4701/4885

“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.