SCHEMBL453900

SCHEMBL453900

c1ccc(CCCCCOc2ccc3cc(CN4CCC[C@H]4CN4CCCC4)ccc3c2)cc1

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SPHK2 Q9NRA0 3/20 0.47
SPHK1 Q9NYA1 3/20 0.47
HRH3 Q9Y5N1 11/20 0.47
ADRA1A P35348 5/20 0.45
HRH1 P35367 5/20 0.45
ADRA1B P35368 5/20 0.45
FAAH O00519 2/20 0.44
CYP3A4 P08684 1/20 0.44
CYP2D6 P10635 1/20 0.44
HRH2 P25021 1/20 0.44
KCNH2 Q12809 1/20 0.44
HRH4 Q9H3N8 1/20 0.44
LTA4H P09960 1/20 0.44

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
SCHEMBL452456 0.88 SPHK2 (0.61) SPHK2SPHK1
SCHEMBL449569 0.88 SPHK2 (0.61) SPHK2SPHK1
SCHEMBL453568 0.87 SPHK1 (0.57) SPHK2SPHK1
SCHEMBL451976 0.86 FAAH (0.48) SPHK2SPHK1HRH3FAAH
SCHEMBL451741 0.86 FAAH (0.48) SPHK2SPHK1HRH3FAAH
SCHEMBL450172 0.84 HRH3 (0.57) HRH3LTA4H
SCHEMBL451690 0.84 HRH3 (0.54) HRH3HRH2LTA4H
SCHEMBL453604 0.83 HRH3 (0.60) HRH3LTA4H
SCHEMBL451150 0.83 HRH3 (0.60) HRH3LTA4H
SCHEMBL449937 0.83 HRH3 (0.60) HRH3LTA4H

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-8653305-B2 Compound having S1P receptor binding potency and use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2014-02-18 US claimed
US-8653305-B2 Compound having S1P receptor binding potency and use thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2014-02-18 US disclosed
US-20120064060-A1 COMPOUND HAVING S1P RECEPTOR BINDING POTENCY AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2012-03-15 US disclosed
US-8039674-B2 Amino-substituted cyclic compound for EDG-1(endothelial differentiation gene) and/or EDG-6-mediated diseases; transplant rejection, autoimmune diseases, allergies, asthma, multiple organ failure, ischemia, reperfusion injury, lung or liver fibrosis; antitumor agents ONO PHARMACEUTICAL CO., LTD. (JP) 2011-10-18 US disclosed
US-20080207584-A1 Compound Having S1P Receptor Binding Potency and Use Thereof ONO PHARMACEUTICAL CO., LTD. (JP) 2008-08-28 US disclosed
EP-1760071-A1 COMPOUND HAVING S1P RECEPTOR BINDING POTENCY AND USE THEREOF ONO PHARMACEUTICAL CO., LTD. (JP) 2007-03-07 EP 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-20120064060-A1 COMPOUND HAVING S1P RECEPTOR BINDING POTENCY AND USE THEREOF S1PR1, S1PR3, EDNRA SPHK2 22/4885SPHK1 9/4885HRH3 107/4885
US-20080207584-A1 Compound Having S1P Receptor Binding Potency and Use Thereof S1PR1, EDNRA, S1PR3 SPHK2 20/4885SPHK1 11/4885HRH3 94/4885

“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.