SCHEMBL601123

SCHEMBL601123

CC(C)CCC(C)CCC[O]

nearest known ligand 0.52

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
LMNA P02545 1/20 0.52
BLM P54132 1/20 0.43
ACE2 Q9BYF1 1/20 0.35
PTPN1 P18031 2/20 0.33
MEN1 O00255 1/20 0.33
CYP3A4 P08684 1/20 0.33
ALOX15 P16050 1/20 0.33
KMT2A Q03164 1/20 0.33

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
SCHEMBL5507416 0.89 LMNA (0.68) LMNABLMACE2PTPN1MEN1
SCHEMBL5506093 0.89 LMNA (0.68) LMNABLMACE2PTPN1MEN1
SCHEMBL1441491 0.82 LMNA (0.43) LMNABLM
SCHEMBL23738 0.82
SCHEMBL18584315 0.79 LMNA (0.81) LMNABLMACE2PTPN1MEN1
SCHEMBL9403620 0.78 LMNA (0.56) LMNABLMPTPN1MEN1CYP3A4
SCHEMBL20610035 0.78 LMNA (0.56) LMNABLMPTPN1MEN1CYP3A4
SCHEMBL5515828 0.78 LMNA (0.68) LMNABLMACE2PTPN1MEN1
SCHEMBL22319095 0.78 LMNA (0.68) LMNABLMACE2PTPN1MEN1
SCHEMBL339633 0.78 LMNA (0.68) LMNABLMACE2PTPN1MEN1

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-8846739-B2 TGR5 agonists EXELIXIS PATENT COMPANY LLC (US) 2014-09-30 US disclosed
US-8791102-B2 Acetanilide sphingosine-1-phosphate receptor antagonists EXELIXIS, INC. (US) 2014-07-29 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
WO-2014100021-A1 TGR5 AGONISTS: IMIDAZOLE AND TRIAZOLE COMPOUNDS CONTAINING A QUATERNARY NITROGEN EXELIXIS, INC. (US) 2014-06-26 WO disclosed
WO-2014100025-A1 TGR5 AGONISTS HAVING AN IMIDAZOLE OR TRIAZOLE CORE WITH SUBTITUENT HAVING A QUATERNARY NITROGEN EXELIXIS, INC. (US) 2014-06-26 WO disclosed
US-20130303505-A1 TGR5 AGONISTS EXELIXIS PATENT COMPANY LLC 2013-11-14 US disclosed
EP-2616443-A1 PHTALAZINE DERIVATIVES AS JAK1 INHIBITORS Exelixis, Inc. (US) 2013-07-24 EP disclosed
US-20130165440-A1 JAK1 Inhibitors EXELIXIS, INC. (US) 2013-06-27 US disclosed
EP-2509960-A1 TGR5 AGONISTS Exelixis, Inc. (US) 2012-10-17 EP disclosed
WO-2012061337-A1 FGFR2 MODULATORS EXELIXIS, INC. (US) 2012-05-10 WO disclosed
WO-2012037132-A1 PHTALAZINE DERIVATIVES AS JAK1 INHIBITORS EXELIXIS, INC. (US) 2012-03-22 WO 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
US-20110288076-A1 Sphingosine-1-Phosphate Receptor Antagonists EXELIXIS, INC. (US) 2011-11-24 US disclosed
EP-2346821-A1 SPHINGOSINE-1-PHOSPHATE RECEPTOR ANTAGONISTS Exelixis, Inc. (US) 2011-07-27 EP 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-2010091104-A1 GLUCOSYLCERAMIDE SYNTHASE INHIBITORS EXELIXIS, INC. (US) 2010-08-12 WO disclosed
WO-2010091164-A1 INHIBITORS OF GLUCOSYLCERAMIDE SYNTHASE EXELIXIS, INC. (US) 2010-08-12 WO disclosed
WO-2010045580-A1 SPHINGOSINE-1-PHOSPHATE RECEPTOR ANTAGONISTS EXELIXIS, INC. (US) 2010-04-22 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 (4 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-20130165440-A1 JAK1 Inhibitors JAK1, JAK2, JAK3 LMNA 4206/4885BLM 3342/4885ACE2 1946/4885
US-20110288076-A1 Sphingosine-1-Phosphate Receptor Antagonists S1PR1, S1PR2, S1PR3 LMNA 3406/4885BLM 3968/4885ACE2 3922/4885
US-20120040985-A1 TRIAZOLE AND IMIDAZOLE DERIVATIVES FOR USE AS TGR5 AGONISTS IN THE TREATMENT OF DIABETES AND OBESITY GPR119, GLP1R, GCGR LMNA 4313/4885BLM 4121/4885ACE2 3569/4885
US-20130303505-A1 TGR5 AGONISTS GCGR, NPY5R, TBXA2R LMNA 2547/4885BLM 1097/4885ACE2 2857/4885

“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.