SCHEMBL12102739

SCHEMBL12102739

[C-]#[N+]c1cc(-c2nc(-c3cccc(CCN4CCC(C(=O)O)CC4)c3CC)ns2)ccc1CC(C)C

nearest known ligand 0.78

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 20/20 0.78
S1PR3 Q99500 4/20 0.68
CYP2C9 P11712 1/20 0.45

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
SCHEMBL12102707 0.94 S1PR1 (0.77) S1PR1S1PR3CYP2C9
SCHEMBL12102692 0.93 S1PR1 (0.67) S1PR1S1PR3CYP2C9
SCHEMBL12102722 0.88 S1PR1 (0.60) S1PR1S1PR3CYP2C9
SCHEMBL12102715 0.88 S1PR1 (0.76) S1PR1S1PR3CYP2C9
SCHEMBL1293157 0.87 S1PR1 (1.00) S1PR1S1PR3CYP2C9
Trifluoroacetic Acid SCHEMBL1293391 0.84 S1PR1 (0.92) S1PR1S1PR3CYP2C9
SCHEMBL1293058 0.83 S1PR1 (0.92) S1PR1S1PR3CYP2C9
SCHEMBL1293288 0.83 S1PR1 (0.92) S1PR1S1PR3CYP2C9
SCHEMBL12102732 0.82 S1PR1 (0.80) S1PR1S1PR3CYP2C9
SCHEMBL12102672 0.82 S1PR1 (0.78) S1PR1S1PR3CYP2C9

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-8389508-B2 Heterocyclic compounds GLAXO GROUP LIMITED (GB) 2013-03-05 US disclosed
US-20110269738-A1 COMPOUNDS GLAXO GROUP LIMITED (GB) 2011-11-03 US 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-20110269738-A1 COMPOUNDS CYP11B2, CYP11B1, GPR119 S1PR1 1075/4885S1PR3 1079/4885CYP2C9 598/4885

“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.