SCHEMBL4308719

SCHEMBL4308719

O=C(O)N1CCN(c2nsnc2OCCOc2ccc3ccc(=O)oc3c2)CC1

nearest known ligand 0.58

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 2/20 0.55
ALDH1A1 P00352 1/20 0.55
GAA P10253 1/20 0.55
DRD2 P14416 1/20 0.52
DRD3 P35462 1/20 0.52
KMT2A Q03164 1/20 0.49
CA12 O43570 4/20 0.48
CA1 P00915 4/20 0.48
CA9 Q16790 4/20 0.48
MAOB P27338 1/20 0.47
RCE1 Q9Y256 1/20 0.46
CA2 P00918 2/20 0.46
CA6 P23280 2/20 0.46
CA7 P43166 2/20 0.46
CA14 Q9ULX7 2/20 0.46
CA5B Q9Y2D0 2/20 0.46
CA3 P07451 1/20 0.46
CA4 P22748 1/20 0.46
CA5A P35218 1/20 0.46

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
SCHEMBL4311385 0.85 MAOB (0.50) DRD2DRD3KMT2ACA12CA1
SCHEMBL4311973 0.81 MRGPRX4 (0.43) KDM4EALDH1A1GAAKMT2A
SCHEMBL4312668 0.74 NPSR1 (0.52) KDM4EALDH1A1GAAKMT2A
SCHEMBL12304245 0.72 CA12 (0.81) KDM4EALDH1A1KMT2ACA12CA1
SCHEMBL2639853 0.72 MAOB (0.51) DRD2DRD3CA12CA1CA9
SCHEMBL15702993 0.69 DRD2 (0.67) DRD2DRD3MAOB
SCHEMBL15702991 0.69 DRD2 (0.63) DRD2DRD3MAOB
SCHEMBL5572377 0.69 ALDH1A1 (0.56) ALDH1A1GAAKMT2A
SCHEMBL10517184 0.68 DRD3 (1.00) KDM4EALDH1A1GAADRD2DRD3
SCHEMBL7952557 0.68 CA12 (0.69) KDM4EALDH1A1KMT2ACA12CA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7534794-B2 Certain arylaliphatic and heteroaryl-aliphatic piperazinyl pyrazines and their use in the treatment of serotonin-related diseases BIOVITRUM AB (SE) 2009-05-19 US disclosed
US-7071180-B2 Certain arylaliphatic and heteroaryl-aliphatic piperazinyl pyrazines and their use in the treatment of serotonin-related diseases BIOVITRUM AB (SE) 2006-07-04 US disclosed
EP-1178973-B1 PYRAZINYL-PIPERAZINE- COMPOUNDS, THEIR USE AND PREPARATION BIOVITRUM AB (SE) 2005-12-21 EP disclosed
US-20040242554-A1 CERTAIN ARYLALIPHATIC AND HETEROARYL-ALIPHATIC PIPERAZINYL PYRAZINES AND THEIR USE IN THE TREATMENT OF SEROTONIN-RELATED DISEASES BIOVITRUM, AB, A STOCKHOLM, SWEDEN CORPORATION 2004-12-02 US disclosed
US-20030092694-A1 Certain arylaliphatic and heteroaryl-aliphatic piperazinyl pyrazines and their use in the treatment of serotonin-related diseases BIOVITRUM, AB, A STOCKHOLM, SWEDEN CORPORATION 2003-05-15 US disclosed
US-6465467-B1 DISEASES RELATED TO THE 5-HT2C RECEPTOR, ESPECIALLY EATING, MEMORY, MOOD, URINARY AND ANXIETY DISORDERS, SCHIZOPHRENIA, PAIN, SEXUAL DYSFUNCTIONS BIOVITRUM AB (SE) 2002-10-15 US disclosed
EP-1178973-A2 NOVEL COMPOUNDS, THEIR USE AND PREPARATION Pharmacia AB (SE) 2002-02-13 EP disclosed
WO-2000076984-A2 NOVEL COMPOUNDS, THEIR USE AND PREPARATION BIOVITRUM AB (SE) 2000-12-21 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-20030092694-A1 Certain arylaliphatic and heteroaryl-aliphatic piperazinyl pyrazines and their use in the treatment of serotonin-related diseases HTR2C, HTR3C, HTR2A KDM4E 2431/4885ALDH1A1 763/4885GAA 1191/4885
US-20040242554-A1 CERTAIN ARYLALIPHATIC AND HETEROARYL-ALIPHATIC PIPERAZINYL PYRAZINES AND THEIR USE IN THE TREATMENT OF SEROTONIN-RELATED DISEASES HTR2C, HTR3C, HTR2A KDM4E 2230/4885ALDH1A1 724/4885GAA 1167/4885

“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.