SCHEMBL604891

SCHEMBL604891

COc1cc(-n2c(C(C)(C)c3ccc4onc(N)c4c3)cnc2SCc2c(F)cc(C(=O)O)cc2F)ccc1F

nearest known ligand 0.47

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
GPBAR1 Q8TDU6 17/20 0.46
NR1H4 Q96RI1 1/20 0.37

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
SCHEMBL605233 0.90 GPBAR1 (0.47) GPBAR1NR1H4
SCHEMBL15383108 0.87 GPBAR1 (0.46) GPBAR1NR1H4
SCHEMBL15380287 0.86 GPBAR1 (0.39) GPBAR1NR1H4
SCHEMBL12592609 0.86 GPBAR1 (0.46) GPBAR1NR1H4
Hydrochloric Acid SCHEMBL15380881 0.85 GPBAR1 (0.45) GPBAR1NR1H4
SCHEMBL603746 0.84 GPBAR1 (0.47) GPBAR1
SCHEMBL600927 0.84 GPBAR1 (0.56) GPBAR1
SCHEMBL602164 0.83 GPBAR1 (0.52) GPBAR1
SCHEMBL601601 0.83 GPBAR1 (0.49) GPBAR1
SCHEMBL10227789 0.83 GPBAR1 (0.49) GPBAR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8785488-B2 Triazole and imidazole derivatives for use as TGR5 agonists in the treatment of diabetes and obesity EXELIXIS PATENT COMPANY LLC (US) 2014-07-22 US claimed
US-20120040985-A1 TRIAZOLE AND IMIDAZOLE DERIVATIVES FOR USE AS TGR5 AGONISTS IN THE TREATMENT OF DIABETES AND OBESITY EXELIXIS PATENT COMPANY LLC (US) 2012-02-16 US claimed
US-8846739-B2 TGR5 agonists EXELIXIS PATENT COMPANY LLC (US) 2014-09-30 US disclosed
US-8846739-B2 TGR5 agonists EXELIXIS PATENT COMPANY LLC (US) 2014-09-30 US disclosed
US-8785488-B2 Triazole and imidazole derivatives for use as TGR5 agonists in the treatment of diabetes and obesity EXELIXIS PATENT COMPANY LLC (US) 2014-07-22 US disclosed
US-8785488-B2 Triazole and imidazole derivatives for use as TGR5 agonists in the treatment of diabetes and obesity EXELIXIS PATENT COMPANY LLC (US) 2014-07-22 US disclosed
US-8785488-B2 Triazole and imidazole derivatives for use as TGR5 agonists in the treatment of diabetes and obesity EXELIXIS PATENT COMPANY LLC (US) 2014-07-22 US disclosed
US-20130303505-A1 TGR5 AGONISTS EXELIXIS PATENT COMPANY LLC 2013-11-14 US disclosed
US-20130303505-A1 TGR5 AGONISTS EXELIXIS PATENT COMPANY LLC 2013-11-14 US disclosed
US-20130303505-A1 TGR5 AGONISTS EXELIXIS PATENT COMPANY LLC 2013-11-14 US disclosed
US-20120040985-A1 TRIAZOLE AND IMIDAZOLE DERIVATIVES FOR USE AS TGR5 AGONISTS IN THE TREATMENT OF DIABETES AND OBESITY EXELIXIS PATENT COMPANY LLC (US) 2012-02-16 US disclosed
US-20120040985-A1 TRIAZOLE AND IMIDAZOLE DERIVATIVES FOR USE AS TGR5 AGONISTS IN THE TREATMENT OF DIABETES AND OBESITY EXELIXIS PATENT COMPANY LLC (US) 2012-02-16 US disclosed
US-20120040985-A1 TRIAZOLE AND IMIDAZOLE DERIVATIVES FOR USE AS TGR5 AGONISTS IN THE TREATMENT OF DIABETES AND OBESITY EXELIXIS PATENT COMPANY LLC (US) 2012-02-16 US disclosed
EP-2396304-A1 TRIAZOLE AND IMIDAZOLE DERIVATIVES FOR USE AS TGR5 AGONISTS IN THE TREATMENT OF DIABETES AND OBESITY Exelixis, Inc. (US) 2011-12-21 EP disclosed
WO-2010093845-A1 TRIAZOLE AND IMIDAZOLE DERIVATIVES FOR USE AS TGR5 AGONISTS IN THE TREATMENT OF DIABETES AND OBESITY EXELIXIS, INC. (US) 2010-08-19 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 (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-20120040985-A1 TRIAZOLE AND IMIDAZOLE DERIVATIVES FOR USE AS TGR5 AGONISTS IN THE TREATMENT OF DIABETES AND OBESITY GPR119, GLP1R, GCGR GPBAR1 8/4885NR1H4 53/4885
US-20130303505-A1 TGR5 AGONISTS GCGR, NPY5R, TBXA2R GPBAR1 12/4885NR1H4 82/4885

“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.