SCHEMBL4320113

SCHEMBL4320113

c1cncc(OCCOc2nccnc2N2CCNCC2)c1

nearest known ligand 0.48

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 6/20 0.48
CHRNA4 P43681 6/20 0.48
CHRNA3 P32297 2/20 0.42
CHRNA7 P36544 2/20 0.42
EPHX2 P34913 1/20 0.42
CHRNA1 P02708 1/20 0.42
CHRNG P07510 1/20 0.42
CHRNB1 P11230 1/20 0.42
CHRNB4 P30926 1/20 0.42
CHRND Q07001 1/20 0.42

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
SCHEMBL4308039 0.87 TSHR (0.48) EPHX2
SCHEMBL4315272 0.86 CHRNB2 (0.44) CHRNB2CHRNA4
SCHEMBL4317632 0.85 ADRB2 (0.46) CHRNB2CHRNA4EPHX2
SCHEMBL4315261 0.85 CHRNB2 (0.46) CHRNB2CHRNA4CHRNA3CHRNA7CHRNA1
SCHEMBL7465003 0.85 HRH4 (0.54) CHRNB2CHRNA4CHRNA3CHRNA7CHRNA1
SCHEMBL4308694 0.85 CHRNB2 (0.43) CHRNB2CHRNA4
SCHEMBL4325786 0.85 CHRNB2 (0.43) CHRNB2CHRNA4CHRNA3CHRNA7CHRNA1
SCHEMBL4321113 0.84 CHRNB2 (0.40) CHRNB2CHRNA4EPHX2
SCHEMBL4307776 0.83 TSHR (0.58) CHRNB2CHRNA4
SCHEMBL4324612 0.83 HTR2C (0.48) EPHX2

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 CHRNB2 294/4885CHRNA4 143/4885CHRNA3 101/4885
US-20040242554-A1 CERTAIN ARYLALIPHATIC AND HETEROARYL-ALIPHATIC PIPERAZINYL PYRAZINES AND THEIR USE IN THE TREATMENT OF SEROTONIN-RELATED DISEASES HTR2C, HTR3C, HTR2A CHRNB2 289/4885CHRNA4 144/4885CHRNA3 108/4885

“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.