SCHEMBL4804985

SCHEMBL4804985

C[C@@H]1CN(c2ccc(C#N)c([N+](=O)[O-])c2)C[C@H](C)N1

nearest known ligand 0.47

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 4/20 0.47
VCAM1 P19320 1/20 0.47
MAPT P10636 5/20 0.45
HTT P42858 3/20 0.45
SMN1; SMN2 Q16637 2/20 0.45
NPSR1 Q6W5P4 1/20 0.45
MEN1 O00255 1/20 0.44
ALDH1A1 P00352 2/20 0.43
GAA P10253 1/20 0.43
GHSR Q92847 5/20 0.40
CYP1A2 P05177 2/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
ALOX15 P16050 1/20 0.39
GRIA1 P42261 1/20 0.39
GRIA2 P42262 1/20 0.39
GRIA3 P42263 1/20 0.39
GRIA4 P48058 1/20 0.39

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
SCHEMBL4804996 1.00 KMT2A (0.47) KMT2AVCAM1MAPTHTTSMN1; SMN2
SCHEMBL16654439 0.80 KMT2A (0.50) KMT2AMAPTHTTSMN1; SMN2NPSR1
SCHEMBL17736223 0.80 KMT2A (0.50) KMT2AMAPTHTTSMN1; SMN2NPSR1
SCHEMBL4301297 0.78 MAPT (0.59) KMT2AVCAM1MAPTHTTSMN1; SMN2
SCHEMBL4802163 0.78 GHSR (0.52) KMT2AMAPTHTTSMN1; SMN2NPSR1
SCHEMBL4802144 0.78 GHSR (0.52) KMT2AMAPTHTTSMN1; SMN2NPSR1
SCHEMBL23122152 0.77 SIRT6 (0.60) KMT2AMAPTHTTSMN1; SMN2NPSR1
SCHEMBL16054939 0.77 LMNA (0.61) KMT2AMAPTHTTSMN1; SMN2NPSR1
SCHEMBL1114152 0.77 MAPT (0.60) VCAM1MAPTHTTSMN1; SMN2ALDH1A1
SCHEMBL29709712 0.77 SIRT6 (0.60) KMT2AMAPTHTTSMN1; SMN2NPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7381728-B2 Piperazine derivatives useful for the treatment of gastrointestinal disorders GLAXO GROUP LIMITED (GB) 2008-06-03 US disclosed
US-20070259877-A1 Piperazine Derivatives Useful for the Treatment of Gastrointestinal Disorders GLAXO GROUP LIMITED 2007-11-08 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-20070259877-A1 Piperazine Derivatives Useful for the Treatment of Gastrointestinal Disorders GHSR, GHRHR, GIPR KMT2A 2190/4885VCAM1 4733/4885MAPT 4705/4885

“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.