SCHEMBL2956903

SCHEMBL2956903

OCCCCCc1ccc(F)c(F)c1

nearest known ligand 0.47

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
BCHE P06276 5/20 0.47
ACHE P22303 2/20 0.46
CA2 P00918 2/20 0.44
HTT P42858 1/20 0.44
IGF1R P08069 1/20 0.42
ALOX15 P16050 1/20 0.42
DAO P14920 1/20 0.40
CYP4F2 P78329 2/20 0.40
CYP4A11 Q02928 2/20 0.40
PDE3B Q13370 1/20 0.39
PDE3A Q14432 1/20 0.39
P2RY12 Q9H244 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
SCHEMBL80635 0.92 HTT (0.46) BCHEACHECA2HTTIGF1R
SCHEMBL28674024 0.85 IGF1R (0.53) BCHEACHECA2IGF1RALOX15
SCHEMBL8590839 0.83 CYP1A2 (0.48) BCHEACHECA2IGF1RALOX15
SCHEMBL30986331 0.83 ALDH1A1 (0.52) CA2HTTDAO
SCHEMBL1238835 0.83 ALDH1A1 (0.52) CA2HTTDAO
SCHEMBL18763940 0.80 HTR2A (0.57) ACHE
SCHEMBL15413079 0.80 IGF1R (0.53) HTTIGF1RALOX15
SCHEMBL9579438 0.80 DAO (0.40) HTTIGF1RALOX15DAO
SCHEMBL19391325 0.80 HTR2A (0.57) ACHE
SCHEMBL26169733 0.80 HTR2A (0.57) ACHE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7759370-B2 Sphingosine-1-phosphate (SIP) receptor agonists Praecis Pharmaceuticals (US) 2010-07-20 US disclosed
US-7759370-B2 Sphingosine-1-phosphate (SIP) receptor agonists Praecis Pharmaceuticals (US) 2010-07-20 US disclosed
US-7759370-B2 Sphingosine-1-phosphate (SIP) receptor agonists Praecis Pharmaceuticals (US) 2010-07-20 US disclosed
US-20100009936-A1 CHEMICAL COMPOUNDS PRAECIS PHARMACEUTICALS INCORPORATED (US) 2010-01-14 US disclosed
US-20100009936-A1 CHEMICAL COMPOUNDS PRAECIS PHARMACEUTICALS INCORPORATED (US) 2010-01-14 US disclosed
US-20100009936-A1 CHEMICAL COMPOUNDS PRAECIS PHARMACEUTICALS INCORPORATED (US) 2010-01-14 US disclosed
US-20080096938-A1 Immunosuppressants for autoimmune diseases such as multiple sclerosis, transplant rejection; sphingosine-1-phosphate (S1P) receptor agonists; (S)-2-Amino-2-(5-(4-(2-(pentyloxy)ethoxy)-3-(trifluoromethyl)phenyl)-1,3,4-thiadiazol-2-yl)propyl dihydrogen phosphate for example PRAECIS PHARMACEUTICALS INCORPORATED (US) 2008-04-24 US disclosed
US-20080096938-A1 Immunosuppressants for autoimmune diseases such as multiple sclerosis, transplant rejection; sphingosine-1-phosphate (S1P) receptor agonists; (S)-2-Amino-2-(5-(4-(2-(pentyloxy)ethoxy)-3-(trifluoromethyl)phenyl)-1,3,4-thiadiazol-2-yl)propyl dihydrogen phosphate for example PRAECIS PHARMACEUTICALS INCORPORATED (US) 2008-04-24 US disclosed
US-20080096938-A1 Immunosuppressants for autoimmune diseases such as multiple sclerosis, transplant rejection; sphingosine-1-phosphate (S1P) receptor agonists; (S)-2-Amino-2-(5-(4-(2-(pentyloxy)ethoxy)-3-(trifluoromethyl)phenyl)-1,3,4-thiadiazol-2-yl)propyl dihydrogen phosphate for example PRAECIS PHARMACEUTICALS INCORPORATED (US) 2008-04-24 US disclosed
WO-2008016692-A2 CHEMICAL COMPOUNDS PRAECIS PHARMACEUTICALS INCORPORATED (US) 2008-02-07 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 (2 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-20080096938-A1 Immunosuppressants for autoimmune diseases such as multiple sclerosis, transplant rejection; sphingosine-1-phosphate (S1P) receptor agonists; (S)-2-Amino-2-(5-(4-(2-(pentyloxy)ethoxy)-3-(trifluoromethyl)phenyl)-1,3,4-thiadiazol-2-yl)propyl dihydrogen phosphate for example S1PR1, S1PR2, S1PR5 BCHE 4568/4885ACHE 4721/4885CA2 4402/4885
US-20100009936-A1 CHEMICAL COMPOUNDS CD4, ICOS, NFATC1 BCHE 3588/4885ACHE 4349/4885CA2 4529/4885

“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.