SCHEMBL579800

SCHEMBL579800

CC(C)(C)OC(=O)N(CCc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)Cc1ccccc1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.52
LMNA P02545 2/20 0.52
SMN1; SMN2 Q16637 1/20 0.52
LPAR1 Q92633 7/20 0.50
LPAR5 Q9H1C0 7/20 0.50
KCNH2 Q12809 4/20 0.50
CRHBP P24387 1/20 0.49
CRHR2 Q13324 1/20 0.49
NR3C1 P04150 1/20 0.46
KMT2A Q03164 2/20 0.45
CA12 O43570 1/20 0.44
CA1 P00915 1/20 0.44
CA2 P00918 1/20 0.44
CA4 P22748 1/20 0.44
MEN1 O00255 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.44
HDAC3 O15379 1/20 0.44
HDAC1 Q13547 1/20 0.44
HDAC2 Q92769 1/20 0.44
NCOR2 Q9Y618 1/20 0.44

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
SCHEMBL2593275 0.95 CRHBP (0.54) ALDH1A1LMNASMN1; SMN2KCNH2CRHBP
SCHEMBL16682344 0.90 KCNH2 (0.53) ALDH1A1LMNASMN1; SMN2KCNH2CRHBP
SCHEMBL3157887 0.87 CRHBP (0.60) ALDH1A1LMNASMN1; SMN2CRHBPCRHR2
SCHEMBL579680 0.85 LPAR1 (0.54) LPAR1LPAR5HDAC3HDAC1HDAC2
SCHEMBL16468408 0.84 ALDH1A1 (0.51) ALDH1A1LMNASMN1; SMN2CRHBPCRHR2
SCHEMBL9823156 0.83 HDAC1 (0.54) LMNALPAR1LPAR5KMT2AMEN1
SCHEMBL16467911 0.82 SLC2A1 (0.49) ALDH1A1LMNASMN1; SMN2LPAR1LPAR5
SCHEMBL16682350 0.82 NR1D1 (0.53) ALDH1A1LMNASMN1; SMN2CRHBPCRHR2
SCHEMBL14188105 0.81 NPY5R (0.53) LPAR1LPAR5NR3C1HDAC3HDAC1
SCHEMBL3161371 0.81 NR1D1 (0.48) ALDH1A1LMNASMN1; SMN2KCNH2CRHBP

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-8338611-B2 Opioid receptor antagonists ELI LILLY AND COMPANY (US) 2012-12-25 US disclosed
US-8338611-B2 Opioid receptor antagonists ELI LILLY AND COMPANY (US) 2012-12-25 US disclosed
EP-1735268-B1 OPIOID RECEPTOR ANTAGONISTS LILLY CO ELI (US) 2012-02-15 EP disclosed
US-20110105571-A1 Opioid Receptor Antagonists ELI LILLY AND COMPANY (US) 2011-05-05 US disclosed
US-20110105571-A1 Opioid Receptor Antagonists ELI LILLY AND COMPANY (US) 2011-05-05 US disclosed
US-7902372-B2 Therapy for obesity; using a secondary amino compound ELI LILLY AND COMPANY (US) 2011-03-08 US disclosed
US-7902372-B2 Therapy for obesity; using a secondary amino compound ELI LILLY AND COMPANY (US) 2011-03-08 US disclosed
US-20080207701-A1 OPIOID RECEPTOR ANTAGONISTS CHAPPELL MARK DONALD 2008-08-28 US disclosed
US-20080207701-A1 OPIOID RECEPTOR ANTAGONISTS CHAPPELL MARK DONALD 2008-08-28 US disclosed
US-7378448-B2 Diphenylether amide derivatives as opioid receptor antagonists ELI LILLY AND COMPANY (US) 2008-05-27 US disclosed
US-7378448-B2 Diphenylether amide derivatives as opioid receptor antagonists ELI LILLY AND COMPANY (US) 2008-05-27 US disclosed
US-20070066658-A1 OPIOID RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2007-03-22 US disclosed
US-20070066658-A1 OPIOID RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2007-03-22 US disclosed
EP-1735268-A1 OPIOID RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2006-12-27 EP disclosed
WO-2005092836-A1 OPIOID RECEPTOR ANTAGONISTS ELI LILLY AND COMPANY (US) 2005-10-06 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-20080207701-A1 OPIOID RECEPTOR ANTAGONISTS OPRD1, OPRM1, OPRK1 ALDH1A1 2047/4885LMNA 3778/4885SMN1; SMN2 2464/4885
US-20070066658-A1 OPIOID RECEPTOR ANTAGONISTS OPRD1, OPRM1, OPRK1 ALDH1A1 2047/4885LMNA 3778/4885SMN1; SMN2 2464/4885
US-20110105571-A1 Opioid Receptor Antagonists OPRD1, OPRM1, OPRK1 ALDH1A1 2047/4885LMNA 3778/4885SMN1; SMN2 2464/4885

“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.