SCHEMBL452897

SCHEMBL452897

CC(C)(C)C(c1ccc2cc(OCCCc3ccccc3)ccc2c1)N(CCC(=NO)NO)C(=O)O

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 3/20 0.38
MTNR1B P49286 3/20 0.38
PPARG P37231 3/20 0.37
PPARA Q07869 2/20 0.37
FFAR1 O14842 1/20 0.37
HDAC1 Q13547 1/20 0.37
S1PR1 P21453 2/20 0.36
S1PR3 Q99500 2/20 0.36
UTS2R Q9UKP6 1/20 0.35
KDM4E B2RXH2 1/20 0.35
ALDH1A1 P00352 1/20 0.35
PLA2G4A P47712 1/20 0.35

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 0.78 FFAR1 (0.45) MTNR1AMTNR1BFFAR1HDAC1S1PR1
SCHEMBL4964865 0.78 FFAR1 (0.45) MTNR1AMTNR1BFFAR1HDAC1S1PR1
SCHEMBL452896 0.77 MTNR1A (0.41) MTNR1AMTNR1BPPARGPPARAFFAR1
SCHEMBL451594 0.76 PLA2G2A (0.37) MTNR1AMTNR1BPPARGPPARAKDM4E
Hydrochloric Acid SCHEMBL447699 0.69 PPARG (0.49) PPARGFFAR1HDAC1S1PR1S1PR3
Hydrochloric Acid SCHEMBL447700 0.69 PPARG (0.49) PPARGFFAR1HDAC1S1PR1S1PR3
SCHEMBL4960491 0.65 FFAR1 (0.46) MTNR1AMTNR1BFFAR1HDAC1S1PR1
SCHEMBL452860 0.64 MTNR1A (0.44) MTNR1AMTNR1BPPARGPPARAFFAR1
SCHEMBL2205842 0.63 KDM1A (0.36) KDM4E
SCHEMBL20490446 0.63 HDAC3 (0.58) FFAR1HDAC1S1PR1S1PR3ALDH1A1

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.