SCHEMBL4313478

SCHEMBL4313478

c1cnc(N2CCNCC2)c(OCCOc2ccc3c(c2)OCCO3)n1

nearest known ligand 0.49

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
MAOB P27338 10/20 0.49
MAOA P21397 5/20 0.49
TSHR P16473 2/20 0.43
TGFBR1 P36897 1/20 0.41
ACVR1 Q04771 1/20 0.41
MEN1 O00255 2/20 0.39
CYP1A2 P05177 2/20 0.39
CYP3A4 P08684 2/20 0.39
CYP2D6 P10635 2/20 0.39
CYP2C19 P33261 2/20 0.39
KMT2A Q03164 2/20 0.39
LMNA P02545 1/20 0.39
MAPT P10636 1/20 0.37
CYP2C9 P11712 1/20 0.37
MAPK1 P28482 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
ADRB1 P08588 1/20 0.37
EPHX2 P34913 1/20 0.36
HTR2C P28335 1/20 0.36

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
SCHEMBL4322343 0.93 MAOB (0.49) MAOBMAOATSHRMEN1CYP1A2
SCHEMBL6201938 0.83 TSHR (0.51) MAOBMAOATSHRMEN1CYP1A2
SCHEMBL4313514 0.80 HTR2C (0.48) MAPTMAPK1TDP1HTR2C
SCHEMBL4317632 0.79 ADRB2 (0.46) EPHX2HTR2C
SCHEMBL6046292 0.78 HTR2C (0.48) ADRB1HTR2C
SCHEMBL4326917 0.78 HTR2C (0.39) EPHX2HTR2C
SCHEMBL4325741 0.78 CYP3A4 (0.43) CYP1A2CYP3A4CYP2D6CYP2C19CYP2C9
SCHEMBL6046272 0.78 HTT (0.41) TSHREPHX2HTR2C
SCHEMBL4320133 0.78 HTR2C (0.42) CYP1A2CYP3A4CYP2C19CYP2C9ADRB1
SCHEMBL4308570 0.78 HRH3 (0.49) TSHRCYP2D6

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 MAOB 107/4885MAOA 121/4885TSHR 457/4885
US-20040242554-A1 CERTAIN ARYLALIPHATIC AND HETEROARYL-ALIPHATIC PIPERAZINYL PYRAZINES AND THEIR USE IN THE TREATMENT OF SEROTONIN-RELATED DISEASES HTR2C, HTR3C, HTR2A MAOB 100/4885MAOA 118/4885TSHR 531/4885

“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.