SCHEMBL418679

SCHEMBL418679

C1=CC(N2CCc3nc4ccc(N5CCN(CC6CC6)CC5)cc4n3CC2)=C1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BRD4 O60885 3/20 0.35
ADORA2A P29274 1/20 0.35
ADORA1 P30542 1/20 0.35
CASP1 P29466 1/20 0.34
CASP4 P49662 1/20 0.34
CASP5 P51878 1/20 0.34
NPSR1 Q6W5P4 1/20 0.34
ESR1 P03372 1/20 0.34
ESR2 Q92731 1/20 0.34
DRD2 P14416 3/20 0.33
DRD3 P35462 2/20 0.33
CYP17A1 P05093 1/20 0.33
CYP21A2 P08686 1/20 0.33
CYP11B1 P15538 1/20 0.33
HTR1A P08908 3/20 0.33
HTR2C P28335 1/20 0.33
HTR7 P34969 3/20 0.33
HTR6 P50406 3/20 0.33
HTR2A P28223 1/20 0.32
ENPP2 Q13822 1/20 0.31

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
SCHEMBL422485 0.83 KDM4E (0.44) BRD4
SCHEMBL421171 0.82 ALDH1A1 (0.37) ESR1ESR2DRD2DRD3HTR6
SCHEMBL421388 0.82 ALDH1A1 (0.35) DRD2DRD3HTR6SIGMAR1
SCHEMBL421940 0.82 HTR3E (0.37) HTR1AHTR2CHTR7HTR6HTR2A
SCHEMBL418678 0.82 ALDH1A1 (0.37) BRD4ADORA2AADORA1CASP1CASP4
SCHEMBL420265 0.81 IP6K1 (0.41) BRD4DRD2DRD3
SCHEMBL419519 0.80 KHK (0.39) BRD4ESR1ESR2
SCHEMBL420851 0.80 AOC3 (0.33) BRD4
SCHEMBL3792855 0.79 TSHR (0.36) HTR6
SCHEMBL419061 0.76 MAPT (0.36)

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 6 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
EP-2396327-A1 HISTAMINE H3 INVERSE AGONISTS AND ANTAGONISTS AND METHODS OF USE THEREOF Sunovion Pharmaceuticals Inc. (US) 2011-12-21 EP disclosed
US-8063032-B2 Histamine H3 inverse agonists and antagonists and methods of use thereof SUNOVION PHARMACEUTICALS INC. (US) 2011-11-22 US disclosed
WO-2010093425-A1 HISTAMINE H3 INVERSE AGONISTS AND ANTAGONISTS AND METHODS OF USE THEREOF SEPRACOR INC. (US) 2010-08-19 WO 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 BRD4 529/4885ADORA2A 449/4885ADORA1 458/4885
US-20120022050-A1 HISTAMINE H3 INVERSE AGONISTS AND ANTAGONISTS AND METHODS OF USE THEREOF HRH3, HRH4, HRH2 BRD4 529/4885ADORA2A 449/4885ADORA1 458/4885

“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.