SCHEMBL2834076

SCHEMBL2834076

Cn1nc(-c2nc(-c3cnc4c(ccn4CCNC(=O)O)c3)no2)c2c1CC(C)(C)CC2

nearest known ligand 0.35

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 9/20 0.35
S1PR3 Q99500 9/20 0.35
MTNR1A P48039 1/20 0.33
HDAC3 O15379 2/20 0.32
HDAC2 Q92769 2/20 0.32
HDAC1 Q13547 1/20 0.32
SYK P43405 1/20 0.31
GLO1 Q04760 4/20 0.31
TP53 P04637 1/20 0.30

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
SCHEMBL2474917 0.92 S1PR1 (0.35) S1PR1S1PR3MTNR1AHDAC3HDAC2
SCHEMBL13262601 0.90 S1PR1 (0.34) S1PR1S1PR3
SCHEMBL2473567 0.87
SCHEMBL2473069 0.82 S1PR1 (0.38) S1PR1S1PR3HDAC3HDAC2HDAC1
SCHEMBL13262791 0.82 S1PR1 (0.33) S1PR1S1PR3
SCHEMBL16503787 0.82 S1PR1 (0.33) S1PR1S1PR3
SCHEMBL2470384 0.80 S1PR1 (0.43) S1PR1S1PR3
SCHEMBL2472957 0.80 S1PR1 (0.35) S1PR1S1PR3
SCHEMBL2472812 0.79 S1PR1 (0.39) S1PR1S1PR3HDAC3HDAC2HDAC1
SCHEMBL2472576 0.77 S1PR1 (0.40) S1PR1S1PR3SYK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110311485-A1 1,2,4-OXADIAZOLE DERIVATIVES AND THEIR THERAPEUTIC USE ALMIRALL S.A. (ES) 2011-12-22 US disclosed
WO-2010072352-A1 1, 2, 4 -OXADIAZOLE DERIVATIVES AND THEIR THERAPEUTIC USE ALMIRALL S.A. (ES) 2010-07-01 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-20110311485-A1 1,2,4-OXADIAZOLE DERIVATIVES AND THEIR THERAPEUTIC USE S1PR1, S1PR2, S1PR3 S1PR1 1/4885S1PR3 3/4885MTNR1A 392/4885

“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.