SCHEMBL452896

SCHEMBL452896

CC(C)(C)OC(=O)N(CCC(=NO)NO)Cc1ccc2cc(OCCCc3ccccc3)ccc2c1

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 2/20 0.41
MTNR1B P49286 2/20 0.41
FFAR1 O14842 2/20 0.40
PPARG P37231 4/20 0.39
PPARA Q07869 2/20 0.39
S1PR1 P21453 2/20 0.38
S1PR3 Q99500 2/20 0.38
HDAC1 Q13547 3/20 0.38
HDAC3 O15379 1/20 0.38
HDAC2 Q92769 1/20 0.38
NCOR2 Q9Y618 1/20 0.38
ACHE P22303 2/20 0.38
BCHE P06276 1/20 0.37
PTPN1 P18031 1/20 0.37
HDAC6 Q9UBN7 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
SCHEMBL4964871 0.88 FFAR1 (0.45) MTNR1AMTNR1BFFAR1S1PR1S1PR3
SCHEMBL4964865 0.88 FFAR1 (0.45) MTNR1AMTNR1BFFAR1S1PR1S1PR3
SCHEMBL452860 0.88 MTNR1A (0.44) MTNR1AMTNR1BFFAR1PPARGPPARA
SCHEMBL451234 0.81 CA12 (0.46) MTNR1AMTNR1BFFAR1PPARGPPARA
SCHEMBL452897 0.77 MTNR1A (0.38) MTNR1AMTNR1BFFAR1PPARGPPARA
SCHEMBL451593 0.76 PLA2G2A (0.39) MTNR1AMTNR1BFFAR1PPARGPPARA
SCHEMBL450623 0.75 FFAR1 (0.61) FFAR1PPARGS1PR1S1PR3
SCHEMBL4960491 0.75 FFAR1 (0.46) MTNR1AMTNR1BFFAR1S1PR1S1PR3
Hydrochloric Acid SCHEMBL447699 0.74 PPARG (0.49) FFAR1PPARGS1PR1S1PR3HDAC1
Hydrochloric Acid SCHEMBL447700 0.74 PPARG (0.49) FFAR1PPARGS1PR1S1PR3HDAC1

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 311/4885FFAR1 50/4885

“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.