SCHEMBL3758974

SCHEMBL3758974

O=C(O)C1CCCN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)C1

nearest known ligand 0.50

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 19/20 0.50
S1PR4 O95977 4/20 0.49
S1PR5 Q9H228 4/20 0.49
S1PR3 Q99500 12/20 0.48
KCNH2 Q12809 1/20 0.47
MEN1 O00255 1/20 0.46
NPC1 O15118 1/20 0.46
ALDH1A1 P00352 1/20 0.46
MAPK1 P28482 1/20 0.46
RAB9A P51151 1/20 0.46
BLM P54132 1/20 0.46
KMT2A Q03164 1/20 0.46

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
SCHEMBL3455166 0.93 S1PR1 (0.57) S1PR1S1PR4S1PR5S1PR3KCNH2
SCHEMBL20405969 0.91 S1PR1 (0.50) S1PR1S1PR4S1PR5S1PR3KCNH2
SCHEMBL3751169 0.91 S1PR1 (0.49) S1PR1S1PR4S1PR5S1PR3KCNH2
SCHEMBL3751157 0.88 CYP2D6 (0.45) S1PR1MAPK1
SCHEMBL10181621 0.88 S1PR1 (0.49) S1PR1S1PR4S1PR5S1PR3KCNH2
SCHEMBL13765382 0.87 S1PR1 (0.47) S1PR1S1PR4S1PR5S1PR3KCNH2
SCHEMBL3756948 0.87 S1PR1 (0.45) S1PR1KCNH2NPC1ALDH1A1MAPK1
SCHEMBL3755225 0.87 POLB (0.42) S1PR1S1PR4S1PR5S1PR3KCNH2
SCHEMBL3761101 0.87 S1PR1 (0.41) S1PR1S1PR4S1PR5S1PR3KCNH2
SCHEMBL3755464 0.86 S1PR1 (0.41) S1PR1S1PR4S1PR5S1PR3KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2250165-B1 TRIAZOLE OXADIAZOLES DERIVATIVES MERCK SERONO SA (CH) 2018-07-25 EP disclosed
EP-2250165-B1 TRIAZOLE OXADIAZOLES DERIVATIVES MERCK SERONO SA (CH) 2018-07-25 EP disclosed
CN-101918395-B Triazole oxadiazole derivatives MERCK SERONO SA 2014-04-16 CN disclosed
US-8202856-B2 Triazole oxadiazoles derivatives MERCK SERONO SA (CH) 2012-06-19 US disclosed
US-8202856-B2 Triazole oxadiazoles derivatives MERCK SERONO SA (CH) 2012-06-19 US disclosed
US-8202856-B2 Triazole oxadiazoles derivatives MERCK SERONO SA (CH) 2012-06-19 US disclosed
CN-101918395-A Triazole oxadiazole derivatives MERCK SERONO SA 2010-12-15 CN disclosed
US-20100305092-A1 TRIAZOLE OXADIAZOLES DERIVATIVES MERCK SERONO SA (CH) 2010-12-02 US disclosed
US-20100305092-A1 TRIAZOLE OXADIAZOLES DERIVATIVES MERCK SERONO SA (CH) 2010-12-02 US disclosed
US-20100305092-A1 TRIAZOLE OXADIAZOLES DERIVATIVES MERCK SERONO SA (CH) 2010-12-02 US disclosed
WO-2009080663-A1 TRIAZOLE OXADIAZOLES DERIVATIVES MERCK SERONO S.A. (CH) 2009-07-02 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-20100305092-A1 TRIAZOLE OXADIAZOLES DERIVATIVES OXA1L, RO60, PDCD11 S1PR1 517/4885S1PR4 733/4885S1PR5 910/4885

“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.