SCHEMBL451233

SCHEMBL451233

CC(C)(C)C(C#N)COC(=O)NCc1ccc2cc(OCCCc3ccccc3)ccc2c1

nearest known ligand 0.43

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 2/20 0.42
MTNR1B P49286 2/20 0.42
PPARG P37231 4/20 0.40
PPARA Q07869 3/20 0.40
PPARD Q03181 2/20 0.40
FFAR1 O14842 1/20 0.39
CYP2D6 P10635 1/20 0.38
SLC6A2 P23975 1/20 0.38
SLC6A4 P31645 1/20 0.38
CASR P41180 1/20 0.38
SLC6A3 Q01959 1/20 0.38
KCNH2 Q12809 1/20 0.38
ALDH1A1 P00352 1/20 0.38
S1PR1 P21453 1/20 0.38
S1PR3 Q99500 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
SCHEMBL451232 0.82 MTNR1A (0.42) MTNR1AMTNR1BPPARGPPARAFFAR1
SCHEMBL4965618 0.77 FFAR1 (0.55) MTNR1AMTNR1BPPARGFFAR1ALDH1A1
SCHEMBL947200 0.70 FFAR1 (0.59) MTNR1AMTNR1BPPARGFFAR1S1PR1
SCHEMBL948541 0.69 S1PR1 (0.48) MTNR1AMTNR1BPPARGPPARAPPARD
SCHEMBL949121 0.69 L3MBTL1 (0.50) MTNR1AMTNR1BPPARGFFAR1S1PR1
SCHEMBL947719 0.69 S1PR1 (0.70) PPARGFFAR1S1PR1S1PR3
SCHEMBL448872 0.69 PPARG (0.55) PPARGS1PR1S1PR3
SCHEMBL13625200 0.68 NPC1 (0.61)
SCHEMBL948219 0.68 S1PR1 (0.65) PPARGFFAR1S1PR1S1PR3
Hydrochloric Acid SCHEMBL3541048 0.68 S1PR1 (0.68) PPARGFFAR1S1PR1S1PR3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 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 MTNR1A 219/4885MTNR1B 311/4885PPARG 2164/4885

“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.