SCHEMBL717658

SCHEMBL717658

OC(c1cn(-c2ccc(OC(F)(F)F)cc2)nc1OCc1ccccc1)C1CCCCC1

nearest known ligand 0.40

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
GCGR P47871 3/20 0.40
GIPR P48546 2/20 0.40
SCN9A Q15858 1/20 0.39
RXRA P19793 5/20 0.38
GRIN1 Q05586 5/20 0.38
GRIN2B Q13224 5/20 0.38
CHRM2 P08172 1/20 0.37
DDHD2 O94830 1/20 0.37
BCHE P06276 2/20 0.36
ACHE P22303 2/20 0.36
BACE1 P56817 2/20 0.36
CNR2 P34972 2/20 0.35
CNR1 P21554 1/20 0.35
HTR2C P28335 3/20 0.35
SLC6A4 P31645 3/20 0.35
HTR2A P28223 2/20 0.35
CHRM4 P08173 1/20 0.35

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
SCHEMBL718811 0.88 CNR2 (0.41) CNR2CNR1HTR2CSLC6A4HTR2A
SCHEMBL27852519 0.85 GCGR (0.37) GCGRGIPRRXRAGRIN1GRIN2B
SCHEMBL718140 0.83 GCGR (0.38) GCGRGIPRRXRAGRIN1GRIN2B
SCHEMBL717325 0.82 GCGR (0.38) GCGRGIPRRXRAGRIN1GRIN2B
SCHEMBL717859 0.79 GCGR (0.39) GCGRGIPRRXRAGRIN1GRIN2B
SCHEMBL716753 0.79 GCGR (0.38) GCGRGIPRRXRAGRIN1GRIN2B
SCHEMBL720517 0.78 GCGR (0.56) GCGRGIPR
SCHEMBL717370 0.77 GCGR (0.42) GCGRGIPRCHRM4
SCHEMBL27852658 0.75 MRGPRX4 (0.47) RXRAGRIN1GRIN2B
SCHEMBL716589 0.73 PTGS2 (0.42) RXRAGRIN1GRIN2B

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
US-8436043-B2 Heterocyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-05-07 US disclosed
US-20120270865-A2 HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-10-25 US disclosed
US-20120053173-A1 HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-01 US disclosed
EP-2251326-A1 HETEROCYCLIC COMPOUND Takeda Pharmaceutical Company Limited (JP) 2010-11-17 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 (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-20120053173-A1 HETEROCYCLIC COMPOUND SLC5A2, SLC5A1, IAPP GCGR 90/4885GIPR 41/4885SCN9A 1655/4885
US-20120270865-A2 HETEROCYCLIC COMPOUND SLC5A2, SLC5A1, IAPP GCGR 90/4885GIPR 41/4885SCN9A 1655/4885

“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.