SCHEMBL12314080

SCHEMBL12314080

CN1C2CCC1CC(c1cccc(OS(=O)(=O)C(F)(F)F)c1)C2

nearest known ligand 0.64

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ DRD2 P14416 6/20 0.59
▸ DRD3 P35462 6/20 0.59
▸ DRD1 P21728 5/20 0.59
▸ DRD4 P21917 5/20 0.59
▸ DRD5 P21918 5/20 0.59
▸ SLC6A2 P23975 1/20 0.43
▸ SLC6A3 Q01959 1/20 0.43
▸ OPRM1 P35372 3/20 0.41
▸ OPRD1 P41143 3/20 0.41
▸ OPRK1 P41145 1/20 0.39
▸ MAPT P10636 1/20 0.39

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
SCHEMBL10295472 1.00 DRD2 (0.59) DRD2DRD3DRD1DRD4DRD5
SCHEMBL1773689 0.84 DRD2 (0.51) DRD2DRD3DRD1DRD4DRD5
SCHEMBL1773690 0.84 DRD2 (0.51) DRD2DRD3DRD1DRD4DRD5
SCHEMBL1424879 0.82 DRD2 (0.49) DRD2DRD3DRD1DRD4DRD5
SCHEMBL1424878 0.82 DRD2 (0.49) DRD2DRD3DRD1DRD4DRD5
SCHEMBL10180323 0.80 DRD2 (0.65) DRD2DRD3DRD1DRD4DRD5
SCHEMBL25652854 0.79 DRD2 (0.48) DRD2DRD3DRD1DRD4DRD5
SCHEMBL10180668 0.79 DRD2 (0.63) DRD2DRD3DRD1DRD4DRD5
SCHEMBL7358180 0.78 DRD2 (0.76) DRD2DRD3DRD1DRD4DRD5
SCHEMBL23364621 0.78 DRD2 (0.54) DRD2DRD3DRD1DRD4DRD5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230183232-A1 8-AZABICYCLO[3.2.1]OCTANE COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS THERAVANCE BIOPHARMA R&D IP LLC (US) 2023-06-15 — — US disclosed
US-20170349578-A1 8-AZABICYCLO[3.2.1]OCTANE COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS THERAVANCE BIOPHARMA R&D IP, LLC (US) 2017-12-07 — — US disclosed
US-9663509-B2 8-azabicyclo[3.2.1]octane compounds as mu opioid receptor antagonists THERAVANCE BIOPHARMA R&D IP, LLC (US) 2017-05-30 — — US disclosed
US-20160176863-A1 8-AZABICYCLO[3.2.1]OCTANE COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS THERAVANCE BIOPHARMA R&D IP, LLC (US) 2016-06-23 — — US disclosed
US-9206172-B2 8-azabicyclo[3.2.1]octane compounds as mu opioid receptor antagonists THERAVANCE BIOPHARMA R&D IP, LLC (US) 2015-12-08 — — US disclosed
US-20150291579-A1 8-AZABICYCLO[3.2.1]OCTANE COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS THERAVANCE BIOPHARMA R&D IP, LLC (US) 2015-10-15 — — US disclosed
US-8927573-B2 8-azabicyclo[3.2.1]octane compounds as mu opioid receptor antagonists THERAVANCE BIOPHARMA R&D IP, LLC (US) 2015-01-06 — — US disclosed
US-20140288112-A1 8-AZABICYCLO[3.2.1]OCTANE COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS THERAVANCE, INC. (US) 2014-09-25 — — US disclosed
US-8664242-B2 8-azabicyclo[3.2.1]octane compounds as mu opioid receptor antagonists THERAVANCE, INC. (US) 2014-03-04 — — US disclosed
US-20130158060-A1 8-AZABICYCLO[3.2.1]OCTANE COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS THERAVANCE, INC. (US) 2013-06-20 — — US disclosed
US-8263618-B2 8-azabicyclo[3.2.1]octane compounds as MU opioid receptor antagonists THERAVANCE, INC. (US) 2012-09-11 — — US disclosed
US-20100035921-A1 8-AZABICYCLO[3.2.1]OCTANE COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS THERAVANCE, INC. (US) 2010-02-11 — — US disclosed
US-7622508-B2 3-Endo-(8-{2-[cyclohexylmethyl-(2-hydroxyacetyl)-amino]-ethyl}-8-azabicyclo[3.2.1]oct-3-yl)-benzamide; for treating condition associated with mu opioid receptor activity, e.g. a disorder of reduced motility of gastrointestinal tract such as opioid-induced bowel dysfunction and post-operative ileus THERAVANCE, INC. (US) 2009-11-24 — — US disclosed
US-20070219278-A1 3-Endo-(8-{2-[cyclohexylmethyl-(2-hydroxyacetyl)-amino]-ethyl}-8-azabicyclo[3.2.1]oct-3-yl)-benzamide; for treating condition associated with mu opioid receptor activity, e.g. a disorder of reduced motility of gastrointestinal tract such as opioid-induced bowel dysfunction and post-operative ileus THERAVANCE BIOPHARMA R&D IP, LLC 2007-09-20 — — US 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 (8 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-20170349578-A1 8-AZABICYCLO[3.2.1]OCTANE COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS OPRM1, OPRD1, OPRK1 DRD2 121/4885DRD3 108/4885DRD1 164/4885
US-20160176863-A1 8-AZABICYCLO[3.2.1]OCTANE COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS OPRM1, OPRD1, OPRK1 DRD2 121/4885DRD3 108/4885DRD1 164/4885
US-20150291579-A1 8-AZABICYCLO[3.2.1]OCTANE COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS OPRM1, OPRD1, OPRK1 DRD2 121/4885DRD3 108/4885DRD1 164/4885
US-20130158060-A1 8-AZABICYCLO[3.2.1]OCTANE COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS OPRM1, OPRD1, OPRK1 DRD2 121/4885DRD3 108/4885DRD1 164/4885
US-20230183232-A1 8-AZABICYCLO[3.2.1]OCTANE COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS OPRM1, OPRD1, OPRK1 DRD2 121/4885DRD3 108/4885DRD1 164/4885
US-20100035921-A1 8-AZABICYCLO[3.2.1]OCTANE COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS OPRM1, OPRD1, OPRK1 DRD2 121/4885DRD3 108/4885DRD1 164/4885
US-20070219278-A1 3-Endo-(8-{2-[cyclohexylmethyl-(2-hydroxyacetyl)-amino]-ethyl}-8-azabicyclo[3.2.1]oct-3-yl)-benzamide; for treating condition associated with mu opioid receptor activity, e.g. a disorder of reduced motility of gastrointestinal tract such as opioid-induced bowel dysfunction and post-operative ileus OPRM1, OPRD1, OGFR DRD2 315/4885DRD3 317/4885DRD1 375/4885
US-20140288112-A1 8-AZABICYCLO[3.2.1]OCTANE COMPOUNDS AS MU OPIOID RECEPTOR ANTAGONISTS OPRM1, OPRD1, OPRK1 DRD2 121/4885DRD3 108/4885DRD1 164/4885

“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.

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