SCHEMBL3561003

SCHEMBL3561003

C=C(C)C(=O)N(C1CCCCC1)[C@@H](C)C(=O)OC(C)(C)C

nearest known ligand 0.38

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.33
GAA P10253 1/20 0.31
EPHX1 P07099 2/20 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
SCHEMBL10448400 0.81 TSHR (0.33) TSHRGAAEPHX1
SCHEMBL7272503 0.77 TSHR (0.47) TSHRGAAEPHX1
SCHEMBL6294190 0.77 TSHR (0.47) TSHRGAAEPHX1
SCHEMBL2712968 0.75 TSHR (0.37) TSHRGAAEPHX1
SCHEMBL4328796 0.75 TSHR (0.37) TSHRGAAEPHX1
SCHEMBL647264 0.75 TSHR (0.37) TSHRGAAEPHX1
SCHEMBL9744380 0.75 TSHR (0.37) TSHRGAAEPHX1
SCHEMBL9744375 0.75 TSHR (0.37) TSHRGAAEPHX1
SCHEMBL14666763 0.74 ADH1B (0.38) TSHRGAAEPHX1
Hydrochloric Acid SCHEMBL30546580 0.74 TSHR (0.36) TSHRGAAEPHX1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7709644-B2 Process for the enantiomeric enrichment of cis-8-benzyl-7,9-dioxo-2,8-diazabicyclo[4.3.0]nonane LANXESS DEUTSCHLAND GMBH (DE) 2010-05-04 US disclosed
US-20070213536-A1 Process for the enantiomeric enrichment of cis-8-benzyl-7,9-dioxo-2,8-diazabicyclo[4.3.0]nonane LANXESS DEUTSCHLAND GMBH (DE) 2007-09-13 US disclosed
EP-1375501-B1 Process for enantiomeric enrichment of cis-8-benzyl-7,9-dioxo-2,8-diazabicyclo(4.3.0)nonane using simulated moving bed chromatography LANXESS DEUTSCHLAND GMBH (DE) 2005-11-02 EP disclosed
US-20040044205-A1 Process for the enantiomeric enrichment of cis-8-benzyl-7,9-dioxo-2,8-diazabicyclo[4.3.0]nonane LANXESS DEUTSCHLAND GMBH (DE) 2004-03-04 US disclosed
EP-1375501-A1 Process for enantiomeric enrichment of cis-8-benzyl-7,9-dioxo-2,8-diazabicyclo(4.3.0)nonane using simulated moving bed chromatography Bayer Chemicals AG (DE) 2004-01-02 EP disclosed
EP-0379917-B1 Optically active (meth)acrylic-acid derivatives, their preparation, their polymerisation into optically active polymers and their use BAYER AG (DE) 1995-08-09 EP 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-20040044205-A1 Process for the enantiomeric enrichment of cis-8-benzyl-7,9-dioxo-2,8-diazabicyclo[4.3.0]nonane CYP1B1, DECR1, SPIN2B TSHR 4681/4885GAA 3078/4885EPHX1 669/4885
US-20070213536-A1 Process for the enantiomeric enrichment of cis-8-benzyl-7,9-dioxo-2,8-diazabicyclo[4.3.0]nonane CYP1B1, CYP8B1, CCR8 TSHR 4295/4885GAA 3251/4885EPHX1 624/4885

“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.