Sugi Predict

Sugi Predict / Compounds / SCHEMBL1784883

SCHEMBL1784883

SCHEMBL1784883

CC1(C)CCC(NCc2ccc(-c3cccc(C(N)=O)c3)c(C(F)(F)F)c2)CC1

nearest known ligand 0.48

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ AKR1C3 P42330 4/20 0.48
▸ AKR1C2 P52895 4/20 0.48
▸ OPRM1 P35372 1/20 0.47
▸ OPRD1 P41143 1/20 0.47
▸ OPRK1 P41145 1/20 0.47
▸ KCNH2 Q12809 1/20 0.40
▸ TMEM97 Q5BJF2 1/20 0.38
▸ SIGMAR1 Q99720 1/20 0.38
▸ ASH1L Q9NR48 1/20 0.38
▸ ERN1 O75460 1/20 0.37
▸ KDM1A O60341 1/20 0.37
▸ MAOA P21397 1/20 0.37
▸ MAOB P27338 1/20 0.37
▸ PDK2 Q15119 1/20 0.37
▸ FAAH O00519 3/20 0.37
▸ WNT3A P56704 2/20 0.37
▸ WDR5 P61964 1/20 0.37
▸ CCR2 P41597 1/20 0.37
▸ CCR6 P51684 1/20 0.37

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
Trifluoroacetic Acid SCHEMBL3340800 0.96 AKR1C3 (0.48) AKR1C3AKR1C2OPRM1OPRD1OPRK1
SCHEMBL1347866 0.87 OPRM1 (0.49) OPRM1OPRD1OPRK1KCNH2TMEM97
SCHEMBL1348974 0.86 OPRM1 (0.49) OPRM1OPRD1OPRK1KCNH2TMEM97
Trifluoroacetic Acid SCHEMBL3341377 0.86 OPRM1 (0.45) AKR1C3AKR1C2OPRM1OPRD1OPRK1
Trifluoroacetic Acid SCHEMBL3346142 0.86 OPRM1 (0.45) AKR1C3AKR1C2OPRM1OPRD1OPRK1
Trifluoroacetic Acid SCHEMBL3346083 0.85 OPRM1 (0.44) AKR1C3AKR1C2OPRM1OPRD1OPRK1
SCHEMBL1784730 0.85 OPRM1 (0.49) OPRM1OPRD1OPRK1KCNH2TMEM97
Trifluoroacetic Acid SCHEMBL3340297 0.85 KCNH2 (0.49) AKR1C3AKR1C2OPRM1OPRD1OPRK1
SCHEMBL1788957 0.85 KCNH2 (0.53) OPRM1OPRD1OPRK1KCNH2FAAH
SCHEMBL1788728 0.84 OPRM1 (0.52) OPRM1OPRD1OPRK1KCNH2TMEM97

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 19 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 claimed
US-20100113512-A1 METHOD OF TREATMENT USING NOVEL ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS IGNAR DIANE MICHELE 2010-05-06 — — US claimed
EP-2054383-A2 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS SmithKline Beecham Corporation (US) 2009-05-06 — — EP claimed
WO-2008021849-A2 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION (US) 2008-02-21 — — WO claimed
US-20140323487-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors GLAXOSMITHKLINE LLC 2014-10-30 — — US disclosed
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-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-8633175-B2 Compounds as antagonists or inverse agonists at opioid receptors GLAXOSMITHKLINE LLC (US) 2014-01-21 — — US disclosed
US-20110124559-A1 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION (US) 2011-05-26 — — US disclosed
US-20110124559-A1 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION (US) 2011-05-26 — — 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
US-20100113512-A1 METHOD OF TREATMENT USING NOVEL ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS IGNAR DIANE MICHELE 2010-05-06 — — 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
EP-2054383-A2 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS SmithKline Beecham Corporation (US) 2009-05-06 — — EP disclosed
WO-2008021849-A2 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION (US) 2008-02-21 — — WO disclosed
WO-2008021849-A2 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS SMITHKLINE BEECHAM CORPORATION (US) 2008-02-21 — — 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 (4 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-20110124559-A1 NOVEL COMPOUNDS AS ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS OPRL1, OPRM1, OPRK1 AKR1C3 2428/4885AKR1C2 2353/4885OPRM1 2/4885
US-20100113512-A1 METHOD OF TREATMENT USING NOVEL ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS OPRL1, OPRD1, OPRK1 AKR1C3 2572/4885AKR1C2 1973/4885OPRM1 4/4885
US-20140323487-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors OPRL1, OPRM1, OPRK1 AKR1C3 2428/4885AKR1C2 2353/4885OPRM1 2/4885
US-20140100255-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors OPRL1, OPRM1, OPRK1 AKR1C3 2428/4885AKR1C2 2353/4885OPRM1 2/4885

“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.