SCHEMBL3128652

SCHEMBL3128652

CC(C)Cc1ccc(-c2nc(-c3ccc(CO)nc3)no2)cc1F

nearest known ligand 0.57

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 14/20 0.57
HDAC1 Q13547 5/20 0.43
HDAC8 Q9BY41 5/20 0.43
HDAC6 Q9UBN7 5/20 0.43
S1PR3 Q99500 6/20 0.42
CHRNB2 P17787 1/20 0.42
CHRNA5 P30532 1/20 0.42
CHRNA4 P43681 1/20 0.42
HDAC5 Q9UQL6 2/20 0.38

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
SCHEMBL3132585 0.88 S1PR1 (0.58) S1PR1S1PR3
SCHEMBL3135853 0.87 S1PR1 (0.57) S1PR1HDAC1HDAC8HDAC6S1PR3
SCHEMBL3455789 0.82 S1PR1 (0.58) S1PR1S1PR3
SCHEMBL3128852 0.81 S1PR1 (0.44) S1PR1S1PR3
SCHEMBL3136469 0.81 S1PR1 (0.70) S1PR1S1PR3
SCHEMBL3458655 0.79 S1PR1 (0.55) S1PR1S1PR3
SCHEMBL3137868 0.79 S1PR1 (0.56) S1PR1S1PR3
SCHEMBL3133313 0.79 S1PR1 (0.58) S1PR1S1PR3
SCHEMBL16591175 0.77 S1PR1 (0.64) S1PR1S1PR3
SCHEMBL19728837 0.74 L3MBTL1 (0.50) S1PR1HDAC1HDAC8HDAC6HDAC5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1873153-B1 3-AZETIDINECARBOXYLIC ACID DERIVATIVES FOR USE AS IMMUNOSUPPRESSANTS DAIICHI SANKYO CO LTD (JP) 2010-07-07 EP disclosed
US-7687491-B2 Heterocyclic compound DAIICHI SANKYO COMPANY, LIMITED (JP) 2010-03-30 US disclosed
US-20080113961-A1 Immunosuppressants with low toxicity; 1-({4-Methyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-thienyl}methyl)azetidine-3-carboxylic acid for example; autoimmune diseases and transplant rejection; N-substituted azetidine, pyrrolidine or piperidine compounds DAIICHI SANKYO COMPANY, LIMITED (JP) 2008-05-15 US disclosed
EP-1873153-A1 HETEROCYCLIC COMPOUND Daiichi Sankyo Company, Limited (JP) 2008-01-02 EP 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-20080113961-A1 Immunosuppressants with low toxicity; 1-({4-Methyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-thienyl}methyl)azetidine-3-carboxylic acid for example; autoimmune diseases and transplant rejection; N-substituted azetidine, pyrrolidine or piperidine compounds TPMT, AZI2, IDO1 S1PR1 178/4885HDAC1 284/4885HDAC8 2298/4885

“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.