SCHEMBL2123291

SCHEMBL2123291

CCCOc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(=O)CN)CC4)no2)cc1C#N

nearest known ligand 0.58

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 20/20 0.58
S1PR3 Q99500 7/20 0.58
KCNH2 Q12809 2/20 0.56

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
SCHEMBL2121383 0.94 S1PR1 (0.60) S1PR1S1PR3KCNH2
SCHEMBL2120777 0.89 S1PR1 (0.53) S1PR1S1PR3KCNH2
SCHEMBL10281737 0.88 S1PR1 (0.51) S1PR1S1PR3KCNH2
SCHEMBL2122655 0.88 S1PR1 (0.56) S1PR1S1PR3KCNH2
SCHEMBL2602135 0.88 S1PR1 (0.75) S1PR1S1PR3KCNH2
Hydrochloric Acid SCHEMBL2121704 0.87 S1PR1 (0.55) S1PR1S1PR3KCNH2
SCHEMBL2128772 0.87 S1PR1 (0.57) S1PR1S1PR3KCNH2
SCHEMBL2132273 0.86 S1PR1 (0.55) S1PR1S1PR3KCNH2
SCHEMBL13012923 0.86 S1PR1 (0.52) S1PR1S1PR3KCNH2
SCHEMBL2122394 0.85 S1PR1 (0.62) S1PR1S1PR3KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120101083-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING GLAXO GROUP LIMITED (GB) 2012-04-26 US claimed
EP-2443110-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING Glaxo Group Limited (GB) 2012-04-25 EP claimed
WO-2010146105-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING GLAXO GROUP LIMITED (GB) 2010-12-23 WO claimed
US-20120101083-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING GLAXO GROUP LIMITED (GB) 2012-04-26 US disclosed
US-20120101083-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING GLAXO GROUP LIMITED (GB) 2012-04-26 US disclosed
EP-2443110-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING Glaxo Group Limited (GB) 2012-04-25 EP disclosed
WO-2010146105-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING GLAXO GROUP LIMITED (GB) 2010-12-23 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-20120101083-A1 S1P1 AGONISTS COMPRISING A BICYCLIC N-CONTAINING RING S1PR1, S1PR2, S1PR3 S1PR1 1/4885S1PR3 3/4885KCNH2 984/4885

“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.