SCHEMBL2619461

SCHEMBL2619461

[C-]#[N+]c1cc(-c2nc(-c3ccc(OCC(=O)OCC)cc3CC)no2)ccc1OC(C)C

nearest known ligand 0.46

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 16/20 0.46
S1PR3 Q99500 11/20 0.46
S1PR5 Q9H228 10/20 0.46
PTPN1 P18031 1/20 0.40
SENP2 Q9HC62 1/20 0.39
SENP1 Q9P0U3 1/20 0.39
SRD5A2 P31213 1/20 0.39

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
SCHEMBL2619464 0.91 S1PR1 (0.46) S1PR1S1PR3S1PR5PTPN1
SCHEMBL2619452 0.91 S1PR1 (0.49) S1PR1S1PR3S1PR5PTPN1
SCHEMBL2619487 0.91 S1PR1 (0.50) S1PR1S1PR3S1PR5
SCHEMBL2619463 0.91 S1PR1 (0.46) S1PR1S1PR3S1PR5PTPN1
SCHEMBL2619454 0.90 MAP4K4 (0.45) S1PR1S1PR3S1PR5
SCHEMBL2619462 0.88 S1PR1 (0.56) S1PR1S1PR3S1PR5
SCHEMBL2619489 0.85 S1PR1 (0.52) S1PR1S1PR3S1PR5
SCHEMBL2631481 0.85 S1PR1 (0.58) S1PR1S1PR3S1PR5
SCHEMBL2619465 0.85 S1PR3 (0.44) S1PR1S1PR3S1PR5
SCHEMBL2619488 0.85 S1PR1 (0.51) S1PR1S1PR3S1PR5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120101136-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1- PHOSPHATE RECEPTOR AGONISTS GLAXO GROUP LIMITED 2012-04-26 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-20120101136-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1- PHOSPHATE RECEPTOR AGONISTS S1PR1, S1PR5, S1PR3 S1PR1 1/4885S1PR3 3/4885S1PR5 2/4885

“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.