SCHEMBL1677166

SCHEMBL1677166

NC1(c2ccc(OC(F)(F)F)cc2)CC1

nearest known ligand 0.53

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
SLC6A4 P31645 12/20 0.53
SLC6A3 Q01959 9/20 0.53
SLC6A2 P23975 2/20 0.53
KDM1A O60341 1/20 0.44
RCOR1 Q9UKL0 1/20 0.44
PIM1 P11309 1/20 0.42
PIM2 Q9P1W9 1/20 0.42
PTGS1 P23219 1/20 0.41
PTGS2 P35354 1/20 0.41
MAPT P10636 1/20 0.39
EPHX2 P34913 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
SCHEMBL18769588 0.92 SLC6A4 (0.54) SLC6A4SLC6A3SLC6A2KDM1ARCOR1
Hydrochloric Acid SCHEMBL18742717 0.91 SLC6A4 (0.53) SLC6A4SLC6A3SLC6A2KDM1ARCOR1
SCHEMBL22947097 0.88 SLC6A4 (0.47) SLC6A4SLC6A3SLC6A2KDM1ARCOR1
SCHEMBL22946806 0.81 SLC6A4 (0.44) SLC6A4SLC6A3SLC6A2KDM1ARCOR1
SCHEMBL18717567 0.79 SCN10A (0.48) SLC6A4SLC6A3SLC6A2KDM1ARCOR1
Hydrochloric Acid SCHEMBL31294712 0.77 HDAC3 (0.43) PIM1PIM2
SCHEMBL18151881 0.76 SLC6A4 (0.49) SLC6A4SLC6A3SLC6A2KDM1ARCOR1
SCHEMBL10194679 0.76 SLC6A4 (0.54) SLC6A4SLC6A3SLC6A2KDM1ARCOR1
SCHEMBL254957 0.75 MAPT (0.56) PIM1PIM2MAPTEPHX2
SCHEMBL20267107 0.73 SLC6A4 (0.51) SLC6A4SLC6A3SLC6A2MAPTEPHX2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10017508-B2 Nitrogenated heterocyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2018-07-10 US disclosed
EP-2848618-B1 NITROGENATED HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICALS CO (JP) 2018-03-14 EP disclosed
US-20170129887-A1 NITROGENATED HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICALS CO (JP) 2017-05-11 US disclosed
CN-104245698-B Nitrogen-containing heterocyclic compound TAKEDA PHARMACEUTICAL CO.,LTD. (JP) 2016-11-30 CN disclosed
US-9469637-B2 Nitrogenated heterocyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2016-10-18 US disclosed
US-20150105373-A1 NITROGENATED HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2015-04-16 US disclosed
EP-2848618-A1 NITROGENATED HETEROCYCLIC COMPOUND Takeda Pharmaceutical Company Limited (JP) 2015-03-18 EP disclosed
CN-104245698-A Nitrogen-containing heterocyclic compound TAKEDA PHARMACEUTICAL 2014-12-24 CN disclosed
US-8518934-B2 Oxycarbamoyl compounds and the use thereof SHONOGI & CO., LTD. (JP) 2013-08-27 US disclosed
EP-2346820-B1 OXYCARBAMOYL COMPOUNDS AND THE USE THEREOF SHIONOGI & CO (JP) 2013-02-13 EP disclosed
EP-2346820-A1 OXYCARBAMOYL COMPOUNDS AND THE USE THEREOF Shionogi & Co., Ltd. (JP) 2011-07-27 EP disclosed
US-20110098276-A1 OXYCARBAMOYL COMPOUNDS AND THE USE THEREOF PURDUE PHARMA L.P. 2011-04-28 US disclosed
WO-2009151152-A1 OXYCARBAMOYL COMPOUNDS AND THE USE THEREOF SHIONOGI & CO., LTD. (JP) 2009-12-17 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 (4 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-20150105373-A1 NITROGENATED HETEROCYCLIC COMPOUND PDE2A, PDE5A, PDE3A SLC6A4 338/4885SLC6A3 68/4885SLC6A2 38/4885
US-20110098276-A1 OXYCARBAMOYL COMPOUNDS AND THE USE THEREOF CACNA1B, ORAI1, CACNA1I SLC6A4 838/4885SLC6A3 990/4885SLC6A2 780/4885
US-20170129887-A1 NITROGENATED HETEROCYCLIC COMPOUND PDE2A, PDE5A, PDE3A SLC6A4 338/4885SLC6A3 68/4885SLC6A2 38/4885
US-10017508-B2 Nitrogenated heterocyclic compound PDE2A, PDE5A, PDE3A SLC6A4 338/4885SLC6A3 68/4885SLC6A2 38/4885

“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.