SCHEMBL3105575

SCHEMBL3105575

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

nearest known ligand 0.51

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PHGDH O43175 1/20 0.51
KDM4E B2RXH2 1/20 0.48
GAA P10253 1/20 0.48
MAPT P10636 1/20 0.48
L3MBTL1 Q9Y468 1/20 0.48
ACACB O00763 11/20 0.45
MEN1 O00255 1/20 0.45
KMT2A Q03164 1/20 0.45
GPR139 Q6DWJ6 2/20 0.45
HTT P42858 1/20 0.44
F2R P25116 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.42

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
SCHEMBL3124464 1.00 PHGDH (0.51) PHGDHKDM4EGAAMAPTL3MBTL1
SCHEMBL12505582 1.00 PHGDH (0.51) PHGDHKDM4EGAAMAPTL3MBTL1
SCHEMBL3708275 0.86 ACACB (0.60) ACACB
SCHEMBL25236788 0.86 ACACB (0.60) ACACB
SCHEMBL27207791 0.85 ACACB (0.59) ACACB
SCHEMBL27207788 0.82 ACACB (0.53) ACACB
SCHEMBL15912993 0.81 MAPT (0.46) KDM4EGAAMAPTL3MBTL1MEN1
SCHEMBL23214314 0.80 ACACB (0.47) PHGDHACACBMEN1KMT2AGPR139
SCHEMBL23214316 0.80 ACACB (0.47) PHGDHACACBMEN1KMT2AGPR139
SCHEMBL3706146 0.80 CNR1 (0.45) PHGDHACACBMEN1KMT2AGPR139

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 9 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
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
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
US-20100234435-A1 CYCLOALKYLAMINO ACID DERIVATIVES BHATTACHARYA SAMIT K 2010-09-16 US disclosed
EP-2209771-A1 CYCLOBUTYL CARBOXYLIC ACID DERIVATIVES Pfizer, Inc. (US) 2010-07-28 EP disclosed
US-20090227641-A1 CYCLOALKYLAMINO ACID DERIVATIVES PFIZER, INC. 2009-09-10 US disclosed
WO-2009060278-A1 CYCLOBUTYL CARBOXYLIC ACID DERIVATIVES PFIZER INC. (US) 2009-05-14 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 (3 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 PHGDH 2539/4885KDM4E 1300/4885GAA 3829/4885
US-20100234435-A1 CYCLOALKYLAMINO ACID DERIVATIVES CCNI, CCNA1, PCNA PHGDH 476/4885KDM4E 2356/4885GAA 916/4885
US-20090227641-A1 CYCLOALKYLAMINO ACID DERIVATIVES CCNI, CCNA1, PCNA PHGDH 476/4885KDM4E 2356/4885GAA 916/4885

“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.