SCHEMBL408771

SCHEMBL408771

CN(CC(=O)OC(C)(C)C)Cc1ccc(C#N)cc1Br

nearest known ligand 0.41

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ABCB1 P08183 8/20 0.41
HTT P42858 1/20 0.41
NPSR1 Q6W5P4 1/20 0.41
MTNR1A P48039 1/20 0.37
MTNR1B P49286 1/20 0.37
FNTA P49354 4/20 0.36
FNTB P49356 4/20 0.36
PYCR1 P32322 2/20 0.36
CYP19A1 P11511 1/20 0.35
NCEH1 Q6PIU2 1/20 0.35
POLB P06746 1/20 0.34

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
SCHEMBL408930 0.87 ABCB1 (0.42) ABCB1HTTNPSR1FNTAFNTB
SCHEMBL403900 0.86 HTT (0.54) ABCB1HTTNPSR1FNTAFNTB
SCHEMBL406404 0.86 ABCB1 (0.41) ABCB1HTTNPSR1MTNR1AMTNR1B
SCHEMBL410797 0.85 ABCB1 (0.41) ABCB1HTTNPSR1MTNR1AMTNR1B
SCHEMBL405794 0.84 HTT (0.47) ABCB1HTTNPSR1FNTAFNTB
SCHEMBL2775844 0.84 ABCB1 (0.42) ABCB1HTTNPSR1MTNR1AMTNR1B
SCHEMBL405751 0.84 ABCB1 (0.40) ABCB1HTTNPSR1FNTAFNTB
SCHEMBL410467 0.84 ABCB1 (0.40) ABCB1HTTNPSR1FNTAFNTB
SCHEMBL28847028 0.81 ABCB1 (0.38) ABCB1CYP19A1NCEH1
SCHEMBL408817 0.80 POLB (0.52) ABCB1HTTPOLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2414341-B1 OXADIAZOLE DERIVATIVES MERCK SERONO SA (CH) 2017-09-13 EP disclosed
EP-2414342-B1 OXADIAZOLE DERIVATIVES MERCK SERONO SA (CH) 2017-05-31 EP disclosed
US-8815919-B2 Oxadiazole derivatives MERCK SERONO SA (CH) 2014-08-26 US disclosed
US-8802704-B2 Oxadiazole derivatives MERCK SERONO SA (CH) 2014-08-12 US disclosed
US-20120035226-A1 OXADIAZOLE DERIVATIVES MERCK SERONO SA (CH) 2012-02-09 US disclosed
EP-2414341-A2 OXADIAZOLE DERIVATIVES Merck Serono SA (CH) 2012-02-08 EP disclosed
EP-2414342-A1 OXADIAZOLE DERIVATIVES Merck Serono S.A. (CH) 2012-02-08 EP disclosed
US-20120022109-A1 OXADIAZOLE DERIVATIVES MERCK SERONO SA (CH) 2012-01-26 US disclosed
WO-2010115751-A2 OXADIAZOLE DERIVATIVES MERCK SERONO S.A. (CH) 2010-10-14 WO disclosed
WO-2010112461-A1 OXADIAZOLE DERIVATIVES MERCK SERONO S.A. (CH) 2010-10-07 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 (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-20120022109-A1 OXADIAZOLE DERIVATIVES OXA1L, HLA-DRB1, SSB ABCB1 1198/4885HTT 4073/4885NPSR1 3160/4885
US-20120035226-A1 OXADIAZOLE DERIVATIVES OXA1L, HLA-DRB1, SSB ABCB1 1198/4885HTT 4073/4885NPSR1 3160/4885

“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.