SCHEMBL3345456

SCHEMBL3345456

CC1(C)CCC(N(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(=O)O)CC1

nearest known ligand 0.43

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
LIPG Q9Y5X9 7/20 0.43
LPL P06858 6/20 0.43
F11 P03951 3/20 0.41
F2 P00734 2/20 0.41
PRSS1 P07477 2/20 0.41
PRSS2 P07478 2/20 0.41
PRSS3 P35030 2/20 0.41
CA1 P00915 3/20 0.40
CA2 P00918 3/20 0.40
CA9 Q16790 3/20 0.40
P4HB P07237 1/20 0.40
LMNA P02545 1/20 0.37
ESR2 Q92731 1/20 0.36
SLC6A2 P23975 1/20 0.36
SLC6A4 P31645 1/20 0.36
SLC6A3 Q01959 1/20 0.36

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
SCHEMBL1787159 0.86 AAK1 (0.39) LIPGLPLF11F2PRSS1
SCHEMBL3341978 0.82 CA1 (0.40) LIPGLPLF11F2PRSS1
SCHEMBL2559060 0.80 LIPG (0.48) LIPGLPLF11F2PRSS1
SCHEMBL1789484 0.78 AAK1 (0.37) LIPGLPLF11F2PRSS1
SCHEMBL23027967 0.77 AAK1 (0.41) LIPGLPLF11F2PRSS1
SCHEMBL1684669 0.74 LIPG (0.53) LIPGLPLF11F2PRSS1
SCHEMBL15633849 0.74 RORC (0.41) CA1CA2CA9SLC6A2SLC6A4
SCHEMBL16468001 0.74 CA1 (0.43) LIPGLPLF11F2PRSS1
SCHEMBL1787160 0.74 F2 (0.36) LIPGLPLF11F2PRSS1
SCHEMBL6135102 0.74 DRD2 (0.39) LIPGLPLP4HBLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140323487-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors GLAXOSMITHKLINE LLC 2014-10-30 US disclosed
US-8822518-B2 Compounds as antagonists or inverse agonists of opioid receptors for treatment of addiction GLAXOSMITHKLINE LLC (US) 2014-09-02 US disclosed
US-20140100255-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors GLAXOSMITHKLINE LLC (US) 2014-04-10 US disclosed
US-8633175-B2 Compounds as antagonists or inverse agonists at opioid receptors GLAXOSMITHKLINE LLC (US) 2014-01-21 US disclosed
US-20100113512-A1 METHOD OF TREATMENT USING NOVEL ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS IGNAR DIANE MICHELE 2010-05-06 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 (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-20100113512-A1 METHOD OF TREATMENT USING NOVEL ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS OPRL1, OPRD1, OPRK1 LIPG 3608/4885LPL 1352/4885F11 4448/4885
US-20140323487-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors OPRL1, OPRM1, OPRK1 LIPG 4624/4885LPL 4096/4885F11 4402/4885
US-20140100255-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors OPRL1, OPRM1, OPRK1 LIPG 4624/4885LPL 4096/4885F11 4402/4885

“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.