SCHEMBL14089945

SCHEMBL14089945

O=C(O)CCNCc1ccc(-c2noc(-c3ccc(/C=C/C(F)(F)F)cc3)n2)cc1

nearest known ligand 0.53

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 9/20 0.53
HDAC1 Q13547 6/20 0.46
HDAC8 Q9BY41 6/20 0.46
HDAC2 Q92769 2/20 0.45
TPH1 P17752 2/20 0.43
S1PR4 O95977 2/20 0.40
S1PR5 Q9H228 2/20 0.40
S1PR3 Q99500 1/20 0.39
HDAC4 P56524 1/20 0.39
HDAC6 Q9UBN7 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
SCHEMBL14089886 0.84 S1PR1 (0.59) S1PR1HDAC1HDAC8HDAC2TPH1
SCHEMBL14089862 0.83 HDAC1 (0.60) S1PR1HDAC1HDAC8HDAC2HDAC4
SCHEMBL14089952 0.82 S1PR1 (0.57) S1PR1HDAC1HDAC8HDAC2TPH1
SCHEMBL14089852 0.82 S1PR1 (0.58) S1PR1HDAC1HDAC8HDAC2S1PR4
SCHEMBL14089913 0.80 S1PR1 (0.56) S1PR1HDAC1HDAC8S1PR4S1PR5
SCHEMBL14089912 0.80 S1PR1 (0.56) S1PR1HDAC1HDAC8HDAC2S1PR4
SCHEMBL14089874 0.79 S1PR1 (0.59) S1PR1HDAC1HDAC8S1PR3HDAC4
SCHEMBL14089843 0.78 S1PR1 (0.58) S1PR1TPH1S1PR4S1PR5S1PR3
SCHEMBL14089879 0.78 S1PR1 (0.54) S1PR1HDAC1HDAC8HDAC2TPH1
SCHEMBL14089847 0.77 S1PR1 (0.58) S1PR1S1PR5S1PR3

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-20080200535-A1 sphingosine 1-phosphate-1/EDG-1 receptor agonists; autoimmune diseases; immunosuppressants by inducing lymphocyte sequestration in secondary lymphoid tissues; 4-aminocyclopentane-2-encarboxylic acid hydrochloric acid salt ASAHI KASEI PHARMA CORPORATION (JP) 2008-08-21 US disclosed
US-20080200535-A1 sphingosine 1-phosphate-1/EDG-1 receptor agonists; autoimmune diseases; immunosuppressants by inducing lymphocyte sequestration in secondary lymphoid tissues; 4-aminocyclopentane-2-encarboxylic acid hydrochloric acid salt ASAHI KASEI PHARMA CORPORATION (JP) 2008-08-21 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-20080200535-A1 sphingosine 1-phosphate-1/EDG-1 receptor agonists; autoimmune diseases; immunosuppressants by inducing lymphocyte sequestration in secondary lymphoid tissues; 4-aminocyclopentane-2-encarboxylic acid hydrochloric acid salt S1PR1, S1PR2, S1PR4 S1PR1 1/4885HDAC1 1133/4885HDAC8 2409/4885

“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.