SCHEMBL2113251

SCHEMBL2113251

COC(=O)c1cccc2cc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CCC4)cc3)ccc12

nearest known ligand 0.62

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
NR1H4 Q96RI1 20/20 0.62
HSD17B13 Q7Z5P4 2/20 0.62
NR1I2 O75469 1/20 0.62
CYP1A2 P05177 1/20 0.62
CYP3A4 P08684 1/20 0.62
CYP2C9 P11712 1/20 0.62
FABP1 P07148 9/20 0.61
FABP4 P15090 2/20 0.59

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
SCHEMBL2114799 0.91 NR1H4 (0.71) NR1H4HSD17B13NR1I2CYP1A2CYP3A4
SCHEMBL2001904 0.85 NR1H4 (0.62) NR1H4HSD17B13CYP1A2CYP2C9FABP1
SCHEMBL2113528 0.85 NR1H4 (0.84) NR1H4NR1I2CYP1A2CYP3A4CYP2C9
SCHEMBL2000305 0.84 NR1H4 (0.62) NR1H4HSD17B13CYP1A2CYP2C9FABP1
SCHEMBL4950828 0.83 NR1H4 (0.64) NR1H4NR1I2CYP1A2CYP3A4CYP2C9
SCHEMBL1999023 0.83 NR1H4 (0.66) NR1H4HSD17B13FABP1FABP4
SCHEMBL2005963 0.82 NR1H4 (0.65) NR1H4HSD17B13CYP1A2CYP2C9FABP1
SCHEMBL13335357 0.80 NR1H4 (0.71) NR1H4HSD17B13FABP1FABP4
SCHEMBL2002938 0.80 NR1H4 (0.55) NR1H4HSD17B13FABP1FABP4
SCHEMBL2006338 0.80 NR1H4 (0.72) NR1H4HSD17B13CYP1A2CYP2C9FABP1

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-8158665-B2 Farnesoid X receptor agonists GLAXOSMITHKLINE LLC (US) 2012-04-17 US disclosed
US-8158665-B2 Farnesoid X receptor agonists GLAXOSMITHKLINE LLC (US) 2012-04-17 US disclosed
US-8158665-B2 Farnesoid X receptor agonists GLAXOSMITHKLINE LLC (US) 2012-04-17 US disclosed
EP-1962838-B1 FARNESOID X RECEPTOR AGONISTS GLAXOSMITHKLINE LLC (US) 2011-09-28 EP disclosed
US-20100160398-A1 Farnesoid X Receptor Agonists GLAXOSMITHKLINE LLC 2010-06-24 US disclosed
US-20100160398-A1 Farnesoid X Receptor Agonists GLAXOSMITHKLINE LLC 2010-06-24 US disclosed
US-20100160398-A1 Farnesoid X Receptor Agonists GLAXOSMITHKLINE LLC 2010-06-24 US disclosed
US-7705028-B2 Farnesoid X receptor agonists GLAXOSMITHKLINE LLC (US) 2010-04-27 US disclosed
US-7705028-B2 Farnesoid X receptor agonists GLAXOSMITHKLINE LLC (US) 2010-04-27 US disclosed
US-7705028-B2 Farnesoid X receptor agonists GLAXOSMITHKLINE LLC (US) 2010-04-27 US disclosed
EP-1962838-A2 FARNESOID X RECEPTOR AGONISTS Smithkline Beecham Corporation (US) 2008-09-03 EP disclosed
US-20080167356-A1 FARNESOID X RECEPTOR AGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2008-07-10 US disclosed
US-20080167356-A1 FARNESOID X RECEPTOR AGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2008-07-10 US disclosed
US-20080167356-A1 FARNESOID X RECEPTOR AGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2008-07-10 US disclosed
WO-2007076260-A2 FARNESOID X RECEPTOR AGONISTS SMITHKLINE BEECHAM CORPORATION (US) 2007-07-05 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-20080167356-A1 FARNESOID X RECEPTOR AGONISTS NR1H4, NR1H3, NR1H2 NR1H4 1/4885HSD17B13 156/4885NR1I2 10/4885
US-20100160398-A1 Farnesoid X Receptor Agonists NR1H4, NR1H3, NR1H2 NR1H4 1/4885HSD17B13 156/4885NR1I2 10/4885

“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.