SCHEMBL2136445

SCHEMBL2136445

CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 20/20 1.00
CYP2C9 P11712 5/20 1.00
CYP2D6 P10635 1/20 0.72

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
SCHEMBL2133979 0.94 S1PR1 (1.00) S1PR1CYP2C9CYP2D6
SCHEMBL2132618 0.92 S1PR1 (0.84) S1PR1CYP2C9CYP2D6
SCHEMBL2137532 0.89 S1PR1 (1.00) S1PR1CYP2C9
SCHEMBL2132483 0.89 S1PR1 (0.80) S1PR1CYP2C9CYP2D6
SCHEMBL10263623 0.88 S1PR1 (0.79) S1PR1CYP2C9CYP2D6
SCHEMBL2133210 0.86 S1PR1 (1.00) S1PR1CYP2C9CYP2D6
SCHEMBL2134616 0.86 S1PR1 (0.77) S1PR1CYP2C9CYP2D6
SCHEMBL3417102 0.86 S1PR1 (0.80) S1PR1CYP2C9
SCHEMBL2135643 0.85 S1PR1 (0.84) S1PR1CYP2C9CYP2D6
SCHEMBL1293502 0.85 S1PR1 (0.80) S1PR1CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120101134-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2012-04-26 US claimed
EP-2445891-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS Glaxo Group Limited (GB) 2012-05-02 EP disclosed
US-20120101134-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2012-04-26 US disclosed
US-20120101134-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2012-04-26 US disclosed
WO-2010148649-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2010-12-29 WO disclosed
WO-2010148649-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2010-12-29 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-20120101134-A1 5-MEMBERED HETEROARYL DERIVATIVES USED AS SPHINGOSINE 1-PHOSPHATE RECEPTOR AGONISTS S1PR1, S1PR5, S1PR3 S1PR1 1/4885CYP2C9 3708/4885CYP2D6 3114/4885

“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.