SCHEMBL4324590

SCHEMBL4324590

c1cc2ccc(OCCOc3nsnc3N3CCNCC3)cc2cn1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
IKBKB O14920 2/20 0.44
MELK Q14680 2/20 0.42
HRH1 P35367 1/20 0.40
HRH3 Q9Y5N1 1/20 0.40
PRKCA P17252 3/20 0.39
PRKCD Q05655 3/20 0.39
PRKD1 Q15139 2/20 0.39
PRKCB P05771 2/20 0.39
PRKCH P24723 2/20 0.39
PRKCE Q02156 2/20 0.39
PRKCQ Q04759 2/20 0.39
CHRNB2 P17787 1/20 0.38
CHRNA4 P43681 1/20 0.38
MRGPRX4 Q96LA9 1/20 0.37
HTR2C P28335 1/20 0.37
MAPT P10636 1/20 0.36
PRKCZ Q05513 1/20 0.36
SLC6A2 P23975 1/20 0.36
SLC6A4 P31645 1/20 0.36
HTR1A P08908 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
SCHEMBL4311973 0.84 MRGPRX4 (0.43) HRH1HRH3MRGPRX4MAPTSLC6A2
SCHEMBL4315261 0.82 CHRNB2 (0.46) CHRNB2CHRNA4
SCHEMBL4311385 0.78 MAOB (0.50)
SCHEMBL4313514 0.77 HTR2C (0.48) HRH1HRH3HTR2CMAPTSLC6A2
SCHEMBL3266259 0.77 HTR2C (0.53) IKBKBMELKHRH1HRH3CHRNB2
SCHEMBL4313523 0.73 HSD17B10 (0.57) HRH3HTR2CSLC6A2SLC6A4HTR1A
SCHEMBL2382669 0.73 ALDH1A1 (0.57) HTR2CSLC6A2SLC6A4HTR1AROCK2
SCHEMBL12251227 0.69 ALDH1A1 (0.53) PRKCAPRKCDPRKCBPRKCHPRKCE
SCHEMBL4311144 0.69 DRD3 (0.44) HTR2CSLC6A4HTR1A
SCHEMBL4308179 0.69 CYP2D6 (0.42) HTR2CMAPTSLC6A4HTR1AALDH1A1

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 9 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 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
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 IKBKB 3272/4885MELK 4332/4885HRH1 288/4885
US-20040242554-A1 CERTAIN ARYLALIPHATIC AND HETEROARYL-ALIPHATIC PIPERAZINYL PYRAZINES AND THEIR USE IN THE TREATMENT OF SEROTONIN-RELATED DISEASES HTR2C, HTR3C, HTR2A IKBKB 3176/4885MELK 4387/4885HRH1 292/4885

“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.