SCHEMBL1839636

SCHEMBL1839636

FC(F)(F)c1cc(CN2CCCCOc3nccc(-c4ccccc4)c3C2)cc(C(F)(F)F)c1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GPBAR1 Q8TDU6 6/20 0.49
ADRB2 P07550 1/20 0.49
FPR1 P21462 1/20 0.49
GPR183 P32249 1/20 0.49
APLNR P35414 1/20 0.49
GLP1R P43220 1/20 0.49
GPR35 Q9HC97 1/20 0.49
ALDH1A1 P00352 2/20 0.40
KDM4E B2RXH2 1/20 0.40
GAA P10253 1/20 0.40
S1PR1 P21453 1/20 0.39
TACR1 P25103 4/20 0.39
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
SYK P43405 1/20 0.37
CASP1 P29466 1/20 0.37
CASP5 P51878 1/20 0.37
CLPP Q16740 2/20 0.37
CNR2 P34972 1/20 0.36

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
SCHEMBL1951653 0.93 GPBAR1 (0.52) GPBAR1ADRB2FPR1GPR183APLNR
Sulfuric Acid SCHEMBL4506000 0.92 GPBAR1 (0.48) GPBAR1ADRB2FPR1GPR183APLNR
SCHEMBL1835835 0.91 ADRB2 (0.47) GPBAR1ADRB2FPR1GPR183APLNR
SCHEMBL1832489 0.89 GPBAR1 (0.64) GPBAR1ADRB2FPR1GPR183APLNR
SCHEMBL1837939 0.88 ADRB2 (0.47) GPBAR1ADRB2FPR1GPR183APLNR
SCHEMBL1835421 0.88 ADRB2 (0.49) GPBAR1ADRB2FPR1GPR183APLNR
SCHEMBL1838344 0.87 GPBAR1 (0.44) GPBAR1ADRB2FPR1GPR183APLNR
SCHEMBL1835116 0.84 ADRB2 (0.48) GPBAR1ADRB2FPR1GPR183APLNR
SCHEMBL1953107 0.83 ADRB2 (0.51) GPBAR1ADRB2FPR1GPR183APLNR
SCHEMBL1833151 0.83 GPBAR1 (0.46) GPBAR1ADRB2FPR1GPR183APLNR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130281435-A1 THERAPEUTIC AGENT FOR IRRITABLE BOWEL SYNDROME TAKEDA PHARMACEUTICAL COMPANY LIMITED 2013-10-24 US disclosed
US-20110136788-A1 THERAPEUTIC AGENT FOR IRRITABLE BOWEL SYNDROME TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2011-06-09 US disclosed
EP-2322222-A1 THERAPEUTIC AGENT FOR IRRITABLE BOWEL SYNDROME Takeda Pharmaceutical Company Limited (JP) 2011-05-18 EP disclosed
US-7625887-B2 Receptor agonists TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2009-12-01 US disclosed
US-20060199795-A1 Receptor agonists TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2006-09-07 US disclosed
EP-1591120-A1 RECEPTOR AGONISTS Takeda Chemical Industries, Ltd. (JP) 2005-11-02 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 (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-20110136788-A1 THERAPEUTIC AGENT FOR IRRITABLE BOWEL SYNDROME GPBAR1, GPR35, GRPR GPBAR1 1/4885ADRB2 173/4885FPR1 363/4885
US-20060199795-A1 Receptor agonists GPBAR1, GPR35, GPR55 GPBAR1 1/4885ADRB2 67/4885FPR1 538/4885
US-20130281435-A1 THERAPEUTIC AGENT FOR IRRITABLE BOWEL SYNDROME GPBAR1, GPR35, GRPR GPBAR1 1/4885ADRB2 187/4885FPR1 426/4885

“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.