SCHEMBL604751

SCHEMBL604751

CC(C)(C#N)c1ccc(F)c(Br)c1

nearest known ligand 0.34

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SCN10A Q9Y5Y9 1/20 0.34
CYP1A2 P05177 1/20 0.33
CYP2D6 P10635 1/20 0.33
CYP2C9 P11712 1/20 0.33
CYP2C19 P33261 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
ALOX15 P16050 2/20 0.33
ALOX12 P18054 2/20 0.33
TDP1 Q9NUW8 2/20 0.31
ALDH1A1 P00352 1/20 0.31
CYP3A4 P08684 1/20 0.31
HPGD P15428 1/20 0.31
TSHR P16473 1/20 0.31
CASP1 P29466 1/20 0.31
RECQL P46063 1/20 0.31
HIF1A Q16665 1/20 0.31
HSD17B10 Q99714 1/20 0.31
NPC1 O15118 1/20 0.31
RAB9A P51151 1/20 0.31
VCP P55072 1/20 0.30

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
SCHEMBL17157434 0.85 SCN10A (0.34) SCN10AALDH1A1JAK2ROCK2PRKCQ
SCHEMBL30133886 0.85 SCN10A (0.34) SCN10AALDH1A1JAK2ROCK2PRKCQ
SCHEMBL1626865 0.82 SCN10A (0.36) SCN10AALDH1A1JAK2ROCK2PRKCQ
SCHEMBL24747259 0.81 CASR (0.37) SCN10ACYP2C9ALDH1A1JAK2ROCK2
SCHEMBL30558289 0.79 BRAF (0.35) SCN10ACYP2C9ALOX15ALOX12TDP1
SCHEMBL30104741 0.78 ALDH1A1 (0.41) CYP1A2CYP2D6CYP2C9CYP2C19NPSR1
SCHEMBL419718 0.78 ALDH1A1 (0.41) CYP1A2CYP2D6CYP2C9CYP2C19NPSR1
SCHEMBL22726812 0.78 SCN10A (0.37) SCN10ACYP2C9CYP2C19TDP1ALDH1A1
SCHEMBL1626451 0.78 AR (0.41) SCN10ANPSR1ALDH1A1TSHRNPC1
SCHEMBL31347512 0.78 SCN10A (0.37) SCN10ACYP2C9CYP2C19TDP1ALDH1A1

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 21 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230096641-A1 HPK1 ANTAGONISTS AND USES THEREOF NIMBUS DISCOVERY, INC. 2023-03-30 US disclosed
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-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
EP-2509960-A1 TGR5 AGONISTS Exelixis, Inc. (US) 2012-10-17 EP disclosed
CN-102395567-A Triazole and imidazole derivatives for use as tgr5 agonists in the treatment of diabetes and obesity EXELIXIS INC 2012-03-28 CN 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-2011071565-A1 TGR5 AGONISTS EXELIXIS, INC. (US) 2011-06-16 WO disclosed
WO-2011071565-A1 TGR5 AGONISTS EXELIXIS, INC. (US) 2011-06-16 WO 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
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 (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-20230096641-A1 HPK1 ANTAGONISTS AND USES THEREOF PDXK, HIPK1, PCK1 SCN10A 3033/4885CYP1A2 3908/4885CYP2D6 4183/4885
US-20120040985-A1 TRIAZOLE AND IMIDAZOLE DERIVATIVES FOR USE AS TGR5 AGONISTS IN THE TREATMENT OF DIABETES AND OBESITY GPR119, GLP1R, GCGR SCN10A 3433/4885CYP1A2 247/4885CYP2D6 933/4885
US-20130303505-A1 TGR5 AGONISTS GCGR, NPY5R, TBXA2R SCN10A 1588/4885CYP1A2 712/4885CYP2D6 724/4885

“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.