SCHEMBL2640069

SCHEMBL2640069

CN(C)CCOc1cccc(OCCOc2nccnc2N2CCNCC2)c1

nearest known ligand 0.54

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CHRNB2 P17787 3/20 0.43
CHRNA4 P43681 3/20 0.43
HTR2C P28335 2/20 0.39
KDM4E B2RXH2 3/20 0.39
ALDH1A1 P00352 1/20 0.39
LMNA P02545 1/20 0.39
HRH3 Q9Y5N1 1/20 0.39
ESR1 P03372 1/20 0.38
TOP1 P11387 1/20 0.38
NOS1 P29475 1/20 0.38
NOS2 P35228 1/20 0.38

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
SCHEMBL2640084 0.87 CHRNB2 (0.49) CHRNB2CHRNA4HTR2C
SCHEMBL4315672 0.87 ADRB1 (0.52) CHRNB2CHRNA4HTR2CHRH3
SCHEMBL4320133 0.86 HTR2C (0.42) CHRNB2CHRNA4HTR2C
SCHEMBL6202944 0.85 HTR2C (0.39) CHRNB2CHRNA4HTR2CKDM4EALDH1A1
SCHEMBL4313451 0.85 KDM4E (0.39) CHRNB2CHRNA4HTR2CKDM4EALDH1A1
SCHEMBL4308724 0.85 EPHX2 (0.40) HTR2C
SCHEMBL5585753 0.84 HTR1A (0.43) HTR2C
SCHEMBL7476206 0.84 ADRB1 (0.51) HTR2CALDH1A1HRH3
SCHEMBL4325739 0.83 HTR2C (0.38) CHRNB2CHRNA4HTR2CKDM4EALDH1A1
SCHEMBL4311413 0.83 TSHR (0.40) HTR2C

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-4831903-B2 2011-12-07 JP claimed
EP-1178973-B1 PYRAZINYL-PIPERAZINE- COMPOUNDS, THEIR USE AND PREPARATION BIOVITRUM AB (SE) 2005-12-21 EP claimed
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 claimed
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 claimed
EP-1178973-A2 NOVEL COMPOUNDS, THEIR USE AND PREPARATION Pharmacia AB (SE) 2002-02-13 EP claimed
WO-2000076984-A2 NOVEL COMPOUNDS, THEIR USE AND PREPARATION BIOVITRUM AB (SE) 2000-12-21 WO claimed
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

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 143/4885HTR2C 1/4885
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 144/4885HTR2C 1/4885

“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.