SCHEMBL686457

SCHEMBL686457

CC(c1ccccc1)c1cccc(C(F)(F)F)c1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
IDO1 P14902 2/20 0.56
TDO2 P48775 2/20 0.56
DAO P14920 1/20 0.55
ACP3 P15309 2/20 0.54
PNMT P11086 1/20 0.50
ALDH1A1 P00352 2/20 0.48
TSHR P16473 2/20 0.48
HTR2A P28223 1/20 0.47
HTR2C P28335 1/20 0.47
HTR2B P41595 1/20 0.47
CES2 O00748 1/20 0.46
TACR1 P25103 1/20 0.45
ATM Q13315 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
OPRM1 P35372 2/20 0.44
OPRD1 P41143 2/20 0.44
OPRK1 P41145 2/20 0.44
OPRL1 P41146 2/20 0.44
SMN1; SMN2 Q16637 2/20 0.44
MEN1 O00255 1/20 0.44

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
SCHEMBL2601113 0.94 DAO (0.59) IDO1TDO2DAOACP3PNMT
SCHEMBL10446075 0.85 DAO (0.52) IDO1TDO2DAOACP3PNMT
Ammonia Solution, Strong SCHEMBL5999704 0.84 DAO (0.49) IDO1TDO2DAOACP3PNMT
SCHEMBL255035 0.82 PNMT (0.55) IDO1TDO2DAOACP3PNMT
SCHEMBL17071860 0.82 ACP3 (0.55) ACP3ALDH1A1TSHRHTR2AHTR2C
SCHEMBL683709 0.81 IDO1 (0.53) IDO1TDO2DAOACP3PNMT
SCHEMBL10913587 0.81 IDO1 (0.57) IDO1TDO2DAOACP3PNMT
SCHEMBL20821033 0.80 IDO1 (0.51) IDO1TDO2DAOACP3PNMT
SCHEMBL23343776 0.80 PNMT (0.53) IDO1TDO2DAOACP3PNMT
SCHEMBL13357679 0.80 IDO1 (0.59) IDO1TDO2ACP3PNMTALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2620436-B1 SUBSTITUTED POLYCYCLIC CARBAMOYL PYRIDONE DERIVATIVE PRODRUG SHIONOGI & CO (JP) 2018-05-09 EP disclosed
EP-2444400-B1 SUBSTITUTED POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE SHIONOGI & CO (JP) 2018-03-28 EP disclosed
US-20170349587-A1 SUBSTITUTED POLYCYCLIC CARBAMOYL PYRIDONE DERIVATIVE PRODRUG SHIONOGI & CO., LTD. (JP) 2017-12-07 US disclosed
US-9815835-B2 Substituted polycyclic carbamolypyridone derivative SHIONOGI & CO., LTD. (JP) 2017-11-14 US disclosed
US-9758515-B2 Substituted polycyclic carbamoyl pyridone derivative prodrug SHIONOGI & CO., LTD. (JP) 2017-09-12 US disclosed
US-20160368921-A1 SUBSTITUTED POLYCYCLIC CARBAMOLYPYRIDONE DERIVATIVE SHIONOGI & CO (JP) 2016-12-22 US disclosed
US-9469638-B2 Substituted polycyclic carbamoylpyridone derivative SHIONOGI & CO., LTD. (JP) 2016-10-18 US disclosed
US-20150111854-A1 SUBSTITUTED POLYCYCLIC CARBAMOYL PYRIDONE DERIVATIVE PRODRUG SHIONOGI & CO (JP) 2015-04-23 US disclosed
US-8987441-B2 Substituted polycyclic carbamoyl pyridone derivative prodrug SHIONOGI & CO., LTD. (JP) 2015-03-24 US disclosed
US-20150065485-A1 SUBSTITUTED POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE SHIONOGI & CO (JP) 2015-03-05 US disclosed
US-8927710-B2 Substituted polycyclic carbamoylpyridone derivative SHIONOGI & CO., LTD. (JP) 2015-01-06 US disclosed
EP-2620436-A1 SUBSTITUTED POLYCYCLIC CARBAMOYL PYRIDONE DERIVATIVE PRODRUG Shionogi&Co., Ltd. (JP) 2013-07-31 EP disclosed
US-20120184734-A1 SUBSTITUTED POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE SHIONOGI & CO., LTD. (JP) 2012-07-19 US disclosed
US-20110269717-A1 NEUROGENESIS BY MODULATING ANGIOTENSIN BRAINCELLS INC. (US) 2011-11-03 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 (6 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-20150111854-A1 SUBSTITUTED POLYCYCLIC CARBAMOYL PYRIDONE DERIVATIVE PRODRUG PREP, UNG, DPP4 IDO1 314/4885TDO2 1612/4885DAO 1146/4885
US-20160368921-A1 SUBSTITUTED POLYCYCLIC CARBAMOLYPYRIDONE DERIVATIVE CNBP, ZC3HAV1, DPP4 IDO1 779/4885TDO2 2649/4885DAO 1878/4885
US-20150065485-A1 SUBSTITUTED POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE CNBP, ZC3HAV1, DPP4 IDO1 749/4885TDO2 2670/4885DAO 1879/4885
US-20120184734-A1 SUBSTITUTED POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE CNBP, ZC3HAV1, DPP4 IDO1 749/4885TDO2 2670/4885DAO 1879/4885
US-20110269717-A1 NEUROGENESIS BY MODULATING ANGIOTENSIN NGF, DCX, BDNF IDO1 1319/4885TDO2 4111/4885DAO 1299/4885
US-20170349587-A1 SUBSTITUTED POLYCYCLIC CARBAMOYL PYRIDONE DERIVATIVE PRODRUG PREP, UNG, DPP4 IDO1 314/4885TDO2 1612/4885DAO 1146/4885

“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.