SCHEMBL417642

SCHEMBL417642

O=C(OCc1ccccc1)N1CCN(c2ccc3nc4n(c3c2)CCN(C2=CC=C2)CC4)CC1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TMEM97 Q5BJF2 20/20 0.44
SIGMAR1 Q99720 20/20 0.44
HRH1 P35367 5/20 0.44
HRH3 Q9Y5N1 5/20 0.44
HRH2 P25021 4/20 0.44
HTR1A P08908 3/20 0.44
ADRA2A P08913 3/20 0.44
ADRA2B P18089 3/20 0.44
HTR2C P28335 3/20 0.44
HTR2A P28223 2/20 0.44
HTR2B P41595 2/20 0.44
ADRA2C P18825 2/20 0.44
HTR1E P28566 2/20 0.44
DRD1 P21728 1/20 0.44
HTR1B P28222 1/20 0.44
SLC6A4 P31645 1/20 0.44
DRD3 P35462 2/20 0.41
CHRM4 P08173 1/20 0.41
CHRM5 P08912 1/20 0.41
ADRA1D P25100 1/20 0.41

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
SCHEMBL3792855 0.84 TSHR (0.36)
SCHEMBL417641 0.83 SIGMAR1 (0.60) TMEM97SIGMAR1HRH1HRH3HRH2
SCHEMBL7889982 0.77 SIGMAR1 (0.61) TMEM97SIGMAR1HRH1HRH3HRH2
SCHEMBL421940 0.75 HTR3E (0.37) SIGMAR1HTR1AHTR2CHTR2AHTR2B
SCHEMBL418679 0.73 BRD4 (0.35) SIGMAR1HTR1AADRA2AHTR2CHTR2A
SCHEMBL421388 0.72 ALDH1A1 (0.35) TMEM97SIGMAR1HRH3DRD3
SCHEMBL422655 0.71 ALDH1A1 (0.43)
SCHEMBL417682 0.71 HRH3 (0.41) HRH3HTR1AHTR2CHTR2AHTR2B
SCHEMBL422383 0.71 HRH3 (0.34) HRH3SLC6A4
SCHEMBL6132579 0.70 MEN1 (0.59) TMEM97SIGMAR1HRH1HRH3HRH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8404670-B2 Histamine H3 inverse agonists and antagonists and methods of use thereof SUNOVION PHARMACEUTICALS INC. (US) 2013-03-26 US disclosed
US-20120022050-A1 HISTAMINE H3 INVERSE AGONISTS AND ANTAGONISTS AND METHODS OF USE THEREOF SUNOVION PHARMACEUTICALS INC. 2012-01-26 US disclosed
US-8063032-B2 Histamine H3 inverse agonists and antagonists and methods of use thereof SUNOVION PHARMACEUTICALS INC. (US) 2011-11-22 US disclosed
US-20100204214-A1 HISTAMINE H3 INVERSE AGONISTS AND ANTAGONISTS AND METHODS OF USE THEREOF SUNOVION PHARMACEUTICALS INC. 2010-08-12 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-20100204214-A1 HISTAMINE H3 INVERSE AGONISTS AND ANTAGONISTS AND METHODS OF USE THEREOF HRH3, HRH4, HRH2 TMEM97 388/4885SIGMAR1 192/4885HRH1 4/4885
US-20120022050-A1 HISTAMINE H3 INVERSE AGONISTS AND ANTAGONISTS AND METHODS OF USE THEREOF HRH3, HRH4, HRH2 TMEM97 388/4885SIGMAR1 192/4885HRH1 4/4885

“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.