SCHEMBL2776523

SCHEMBL2776523

CC(C)Oc1ccc([C@H]2CC[C@H](Oc3ccc4cc([C@]5(C)COC(=O)N5)ccc4c3)CC2)cc1

nearest known ligand 0.37

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.37
POLB P06746 1/20 0.36
MGLL Q99685 3/20 0.32
ABL1 P00519 1/20 0.31
IDH1 O75874 1/20 0.31
KMT2A Q03164 2/20 0.31
ALDH1A1 P00352 1/20 0.31
GAA P10253 1/20 0.31
CYP2C19 P33261 1/20 0.31
MEN1 O00255 1/20 0.30
HRH3 Q9Y5N1 2/20 0.30
LMNA P02545 1/20 0.30
CYP2D6 P10635 1/20 0.30
MAOA P21397 1/20 0.30
MAOB P27338 1/20 0.30
TDP1 Q9NUW8 1/20 0.30

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
SCHEMBL2776522 1.00 TSHR (0.37) TSHRPOLBMGLLABL1IDH1
SCHEMBL2778370 1.00 TSHR (0.37) TSHRPOLBMGLLABL1IDH1
SCHEMBL2449922 0.90 MAOA (0.33) MGLLMAOAMAOB
SCHEMBL2449929 0.90 MAOA (0.33) MGLLMAOAMAOB
SCHEMBL2776591 0.89 MGLL (0.38) MGLLKMT2AALDH1A1GAAMEN1
SCHEMBL2776594 0.89 MGLL (0.38) MGLLKMT2AALDH1A1GAAMEN1
SCHEMBL2779946 0.89 MGLL (0.38) MGLLKMT2AALDH1A1GAAMEN1
SCHEMBL2449682 0.88 MGLL (0.35) MGLLLMNA
SCHEMBL2778540 0.88 MGLL (0.35) MGLLLMNA
SCHEMBL2777148 0.88 MGLL (0.35) MGLLLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2364088-B1 BICYCLIC ARYL SPHINGOSINE 1-PHOSPHATE ANALOGS BIOGEN IDEC INC (US) 2014-04-16 EP disclosed
US-8546359-B2 Bicyclic aryl sphingosine 1-phosphate analogs BIOGEN IDEC MA INC. (US) 2013-10-01 US disclosed
US-20130059821-A1 BICYCLIC ARYL SPHINGOSINE 1-PHOSPHATE ANALOGS BIOGEN MA INC. 2013-03-07 US disclosed
US-8269043-B2 Bicyclic aryl sphingosine 1-phosphate analogs BIOGEN IDEC MA INC. (US) 2012-09-18 US disclosed
US-20100160258-A1 Bicyclic aryl sphingosine 1-phosphate analogs BIOGEN IDEC MA INC. (US) 2010-06-24 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-20100160258-A1 Bicyclic aryl sphingosine 1-phosphate analogs S1PR1, S1PR3, S1PR4 TSHR 452/4885POLB 3678/4885MGLL 833/4885
US-20130059821-A1 BICYCLIC ARYL SPHINGOSINE 1-PHOSPHATE ANALOGS S1PR1, S1PR2, S1PR3 TSHR 206/4885POLB 3313/4885MGLL 1965/4885

“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.