SCHEMBL2115833

SCHEMBL2115833

CC(C)Oc1c(C#N)cccc1-c1nnc(-c2ccc3c(c2)CCNC3)s1

nearest known ligand 0.49

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 15/20 0.49
S1PR3 Q99500 4/20 0.49
KCNH2 Q12809 1/20 0.42
CD274 Q9NZQ7 3/20 0.40
DRD2 P14416 1/20 0.38
DRD3 P35462 1/20 0.38
PNMT P11086 1/20 0.36

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
Hydrochloric Acid SCHEMBL2115791 0.94 S1PR1 (0.47) S1PR1S1PR3KCNH2
Trifluoroacetic Acid SCHEMBL2117141 0.86 S1PR1 (0.43) S1PR1S1PR3KCNH2
SCHEMBL2115235 0.85 S1PR1 (0.43) S1PR1S1PR3KCNH2PNMT
SCHEMBL2115539 0.84 S1PR1 (0.41) S1PR1S1PR3KCNH2CD274PNMT
SCHEMBL2117220 0.84 S1PR1 (0.67) S1PR1S1PR3KCNH2
Hydrochloric Acid SCHEMBL2115256 0.83 S1PR1 (0.41) S1PR1S1PR3KCNH2CD274PNMT
SCHEMBL2117919 0.80 S1PR1 (0.62) S1PR1S1PR3
Hydrochloric Acid SCHEMBL2120186 0.79 S1PR1 (0.61) S1PR1S1PR3
SCHEMBL2602067 0.77 S1PR1 (0.66) S1PR1S1PR3KCNH2
Hydrochloric Acid SCHEMBL2115459 0.77 S1PR1 (0.65) 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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120094979-A1 THIAZOLE OR THIADIZALOE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS GLAXO WELLCOME HOUSE (GB) 2012-04-19 US claimed
US-20120094979-A1 THIAZOLE OR THIADIZALOE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS GLAXO WELLCOME HOUSE (GB) 2012-04-19 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-20120094979-A1 THIAZOLE OR THIADIZALOE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE 1 (S1P1) RECEPTOR AGONISTS S1PR1, S1PR5, S1PR2 S1PR1 1/4885S1PR3 4/4885KCNH2 3191/4885

“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.