SCHEMBL320010

SCHEMBL320010

C[C@@H](NCC(=O)OC(C)(C)C)c1ccc(C#N)cc1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ABCB1 P08183 1/20 0.43
ADRB2 P07550 1/20 0.42
ADRB1 P08588 1/20 0.42
ADRB3 P13945 1/20 0.42
HTT P42858 1/20 0.42
ACACB O00763 1/20 0.40
L3MBTL1 Q9Y468 2/20 0.39
MMP2 P08253 1/20 0.38
MMP3 P08254 1/20 0.38
TNF P01375 1/20 0.38
MEN1 O00255 1/20 0.37
KMT2A Q03164 1/20 0.37
PRSS1 P07477 1/20 0.37
CTSG P08311 1/20 0.37
CTRB1 P17538 1/20 0.37
CMA1 P23946 1/20 0.37
KDM4E B2RXH2 1/20 0.36
GAA P10253 1/20 0.36
MAPT P10636 1/20 0.36
XDH P47989 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
SCHEMBL319999 1.00 ABCB1 (0.43) ABCB1ADRB2ADRB1ADRB3HTT
SCHEMBL319310 1.00 ABCB1 (0.43) ABCB1ADRB2ADRB1ADRB3HTT
SCHEMBL320306 0.85 GPR139 (0.45) ABCB1L3MBTL1CTSSCTSK
SCHEMBL319871 0.84 HTT (0.43) ABCB1ADRB2ADRB1ADRB3HTT
SCHEMBL17697851 0.82 EEF2K (0.46) ABCB1ADRB2ADRB1ADRB3HTT
SCHEMBL27570822 0.81 L3MBTL1 (0.54) L3MBTL1MEN1KMT2ACTSSCTSK
SCHEMBL27551142 0.81 L3MBTL1 (0.54) L3MBTL1MEN1KMT2ACTSSCTSK
SCHEMBL19193984 0.81 L3MBTL1 (0.54) L3MBTL1MEN1KMT2ACTSSCTSK
SCHEMBL23224313 0.79 ACACB (0.49) ABCB1ACACBPRSS1CTSGCTRB1
SCHEMBL8172182 0.79 ACACB (0.49) ABCB1ACACBPRSS1CTSGCTRB1

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 ABCB1 1333/4885ADRB2 313/4885ADRB1 174/4885

“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.