SCHEMBL320306

SCHEMBL320306

CC(NCC(=O)OC(C)(C)C)c1cccc(C#N)c1

nearest known ligand 0.45

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
GPR139 Q6DWJ6 1/20 0.45
ABCB1 P08183 1/20 0.43
KCNA5 P22460 2/20 0.41
NAMPT P43490 1/20 0.39
CNR1 P21554 6/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
KDM4D Q6B0I6 1/20 0.39
CTSS P25774 1/20 0.39
CTSK P43235 1/20 0.39
CNR2 P34972 3/20 0.39
PTPRC P08575 2/20 0.38
LIPG Q9Y5X9 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
SCHEMBL319310 0.85 ABCB1 (0.43) ABCB1L3MBTL1CTSSCTSK
SCHEMBL319999 0.85 ABCB1 (0.43) ABCB1L3MBTL1CTSSCTSK
SCHEMBL320010 0.85 ABCB1 (0.43) ABCB1L3MBTL1CTSSCTSK
SCHEMBL7358366 0.81 KCNA5 (0.45) GPR139KCNA5CNR1KDM4DCTSS
SCHEMBL27551142 0.80 L3MBTL1 (0.54) L3MBTL1CTSSCTSKPTPRC
SCHEMBL27570822 0.80 L3MBTL1 (0.54) L3MBTL1CTSSCTSKPTPRC
SCHEMBL19193984 0.80 L3MBTL1 (0.54) L3MBTL1CTSSCTSKPTPRC
SCHEMBL2379530 0.80 L3MBTL1 (0.43) L3MBTL1PTPRC
SCHEMBL14632483 0.77 ALDH1A1 (0.51) ABCB1L3MBTL1
SCHEMBL14726008 0.76 HTRA1 (0.42) ABCB1CNR1CTSKCNR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2590956-B1 5-(biphenyl-4-yl)-3-phenyl-1,2,4-oxadiazolyl derivatives as ligands on the sphingosine 1-phosphate (S1P) receptors MERCK SERONO SA (CH) 2016-05-04 EP disclosed
CN-103097365-B 5- (biphenyl-4-yl) -3-phenyl-1, 2, 4-oxadiazolyl derivatives as ligands on sphingosine-1-phosphate (S1P) receptors MERCK SERONO S.A. (CH) 2016-02-24 CN disclosed
US-9029405-B2 5-(biphenyl-4-yl)-3-phenyl-1,2,4-oxadiazolyl derivatives as ligands on the sphingosine 1-phosphate(SIP)receptors MERCK SERONO S.A. (CH) 2015-05-12 US disclosed
EP-2590956-A1 5-(BIPHENYL-4-YL)-3-PHENYL-1,2,4-OXADIAZOLYL DERIVATIVES AS LIGANDS ON THE SPHINGOSINE 1-PHOSPHATE (S1P) RECEPTORS Merck Serono S.A. (CH) 2013-05-15 EP disclosed
US-20130116289-A1 5-(BIPHENYL-4-YL)-3-PHENYL-1,2,4-OXADIAZOLYL DERIVATIVES AS LIGANDS ON THE SPHINGOSINE 1-PHOSPHATE(SIP)RECEPTORS MERCK SERONO S.A. (CH) 2013-05-09 US disclosed
CN-103097365-A 5- (biphenyl-4-yl) -3-phenyl-1, 2, 4-oxadiazolyl derivatives as ligands on sphingosine-1-phosphate (S1P) receptors MERCK SERONO SA 2013-05-08 CN disclosed
WO-2012004287-A1 5-(BIPHENYL-4-YL)-3-PHENYL-1,2,4-OXADIAZOLYL DERIVATIVES AS LIGANDS ON THE SPHINGOSINE 1-PHOSPHATE (S1P) RECEPTORS MERCK SERONO S.A. (CH) 2012-01-12 WO 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-20130116289-A1 5-(BIPHENYL-4-YL)-3-PHENYL-1,2,4-OXADIAZOLYL DERIVATIVES AS LIGANDS ON THE SPHINGOSINE 1-PHOSPHATE(SIP)RECEPTORS S1PR1, S1PR5, S1PR2 GPR139 130/4885ABCB1 1333/4885KCNA5 1673/4885

“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.