Sugi Predict

Sugi Predict / Compounds / SCHEMBL403444

SCHEMBL403444

SCHEMBL403444

CC(C)OC(=O)c1ccc(OC(C)C)c(Br)c1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CA12 O43570 3/20 0.54
▸ CA1 P00915 3/20 0.54
▸ CA2 P00918 3/20 0.54
▸ CA7 P43166 3/20 0.54
▸ CA9 Q16790 3/20 0.54
▸ CA14 Q9ULX7 3/20 0.54
▸ NPC1 O15118 3/20 0.48
▸ RAB9A P51151 3/20 0.48
▸ MEN1 O00255 2/20 0.48
▸ KMT2A Q03164 2/20 0.48
▸ ALDH1A1 P00352 6/20 0.47
▸ PDCD1 Q15116 1/20 0.46
▸ CD274 Q9NZQ7 1/20 0.46
▸ CYP4F2 P78329 1/20 0.44
▸ CYP4A11 Q02928 1/20 0.44
▸ HDAC1 Q13547 1/20 0.44
▸ HDAC8 Q9BY41 1/20 0.44
▸ HDAC6 Q9UBN7 1/20 0.44
▸ MAPT P10636 3/20 0.43
▸ KDM4E B2RXH2 1/20 0.43

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
SCHEMBL1980076 0.87 NOTUM (0.56) CA12CA1CA2CA7CA9
SCHEMBL401131 0.83 KMT2A (0.53) CA12CA1CA2CA7CA9
SCHEMBL16605593 0.83 MAPT (0.55) CA12CA1CA2CA7CA9
SCHEMBL2544970 0.82 CA12 (0.56) CA12CA1CA2CA7CA9
SCHEMBL4281000 0.82 ALDH1A1 (0.49) MEN1KMT2AALDH1A1HDAC1HDAC8
SCHEMBL13163319 0.81 ALDH1A1 (0.42) MEN1KMT2AALDH1A1HDAC1HDAC8
SCHEMBL8123239 0.81 CA12 (0.51) CA12CA1CA2CA7CA9
SCHEMBL1092306 0.81 CA12 (0.54) CA12CA1CA2CA7CA9
SCHEMBL6114150 0.81 CA12 (0.54) CA12CA1CA2CA7CA9
SCHEMBL8886754 0.81 ALDH1A1 (0.55) CA12CA1CA2CA7CA9

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 32 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2794563-B1 HETEROCYCLYL DERIVATIVES AND THEIR USE AS PROSTAGLANDIN D2 RECEPTOR MODULATORS ACTELION PHARMACEUTICALS LTD (CH) 2017-02-22 — — EP disclosed
US-9255090-B2 Heterocyclyl derivatives and their use as prostaglandin D2 receptor modulators ACTELION PHARMACEUTICALS LTD. (CH) 2016-02-09 — — US disclosed
US-20150252036-A1 Heterocyclyl Derivatives and their use as Prostaglandin D2 Receptor Modulators IDORSIA PHARMACEUTICALS LTD (CH) 2015-09-10 — — US disclosed
EP-2794563-A1 HETEROCYCLYL DERIVATIVES AND THEIR USE AS PROSTAGLANDIN D2 RECEPTOR MODULATORS Actelion Pharmaceuticals Ltd. (CH) 2014-10-29 — — EP disclosed
WO-2013093842-A1 HETEROCYCLYL DERIVATIVES AND THEIR USE AS PROSTAGLANDIN D2 RECEPTOR MODULATORS ACTELION PHARMACEUTICALS LTD (CH) 2013-06-27 — — WO disclosed
US-8324254-B2 Oxadiazole substituted indazole derivatives for use as sphingosine 1-phosphate (S1P) agonists GLAXO GROUP LIMITED (GB) 2012-12-04 — — US disclosed
US-8324254-B2 Oxadiazole substituted indazole derivatives for use as sphingosine 1-phosphate (S1P) agonists GLAXO GROUP LIMITED (GB) 2012-12-04 — — US disclosed
US-8324254-B2 Oxadiazole substituted indazole derivatives for use as sphingosine 1-phosphate (S1P) agonists GLAXO GROUP LIMITED (GB) 2012-12-04 — — US disclosed
EP-2206710-B1 Indole derivatives as S1P1 receptor agonists GLAXO GROUP LTD (GB) 2012-07-04 — — EP disclosed
EP-2206710-B1 Indole derivatives as S1P1 receptor agonists GLAXO GROUP LTD (GB) 2012-07-04 — — EP disclosed
US-20100113528-A1 OXADIAZOLE SUBSTITUTED INDAZOLE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE (S1P) AGONISTS GLAXO GROUP LIMITED 2010-05-06 — — US disclosed
US-20100113528-A1 OXADIAZOLE SUBSTITUTED INDAZOLE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE (S1P) AGONISTS GLAXO GROUP LIMITED 2010-05-06 — — US disclosed
US-20100113528-A1 OXADIAZOLE SUBSTITUTED INDAZOLE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE (S1P) AGONISTS GLAXO GROUP LIMITED 2010-05-06 — — US disclosed
US-20100113796-A1 INDOLE DERIVATIVES AS S1P1 RECEPTOR GLAXO GROUP LIMITED 2010-05-06 — — US disclosed
EP-2137181-A1 OXADIAZOLE SUBSTITUTED INDAZOLE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE (S1P) AGONISTS Glaxo Group Limited (GB) 2009-12-30 — — EP disclosed
EP-2091949-A1 INDOLE DERIVATIVES AS S1P1 RECEPTOR AGONISTS Glaxo Group Limited (GB) 2009-08-26 — — EP disclosed
WO-2008128951-A1 OXADIAZOLE SUBSTITUTED INDAZOLE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE (S1P) AGONISTS GLAXO GROUP LIMITED (GB) 2008-10-30 — — WO disclosed
WO-2008128951-A1 OXADIAZOLE SUBSTITUTED INDAZOLE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE (S1P) AGONISTS GLAXO GROUP LIMITED (GB) 2008-10-30 — — WO disclosed
WO-2008074821-A1 INDOLE DERIVATIVES AS S1P1 RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2008-06-26 — — WO disclosed
WO-2008074821-A1 INDOLE DERIVATIVES AS S1P1 RECEPTOR AGONISTS GLAXO GROUP LIMITED (GB) 2008-06-26 — — 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 (3 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-20150252036-A1 Heterocyclyl Derivatives and their use as Prostaglandin D2 Receptor Modulators PTGDR, PTGER1, PTGDR2 CA12 4795/4885CA1 4632/4885CA2 3424/4885
US-20100113796-A1 INDOLE DERIVATIVES AS S1P1 RECEPTOR S1PR1, S1PR3, S1PR2 CA12 4849/4885CA1 4666/4885CA2 4296/4885
US-20100113528-A1 OXADIAZOLE SUBSTITUTED INDAZOLE DERIVATIVES FOR USE AS SPHINGOSINE 1-PHOSPHATE (S1P) AGONISTS S1PR1, S1PR3, S1PR2 CA12 4861/4885CA1 4770/4885CA2 3857/4885

“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.