Sugi Predict

Sugi Predict / Compounds / SCHEMBL1789918

SCHEMBL1789918

SCHEMBL1789918

NCCc1cccc(-c2ccc(C(N)=O)cc2)c1

nearest known ligand 0.60

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ AOC3 Q16853 5/20 0.60
▸ BCL2 P10415 1/20 0.50
▸ MAOB P27338 3/20 0.49
▸ TAAR1 Q96RJ0 2/20 0.49
▸ MKNK1 Q9BUB5 2/20 0.47
▸ MKNK2 Q9HBH9 2/20 0.47
▸ DRD2 P14416 1/20 0.47
▸ DRD1 P21728 1/20 0.47
▸ ABHD6 Q9BV23 1/20 0.47
▸ HTR7 P34969 1/20 0.46
▸ PDE4A P27815 1/20 0.46
▸ PDE4B Q07343 1/20 0.46
▸ PDE4C Q08493 1/20 0.46
▸ PDE4D Q08499 1/20 0.46
▸ PLA2G10 O15496 1/20 0.46
▸ PLA2G2A P14555 1/20 0.46
▸ ERCC5 P28715 1/20 0.46

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
SCHEMBL1788673 0.89 TAAR1 (0.49) AOC3TAAR1DRD2DRD1HTR7
SCHEMBL3722171 0.87 AOC3 (0.63) AOC3BCL2TAAR1MKNK1MKNK2
SCHEMBL15244883 0.84 TAAR1 (0.63) MAOBTAAR1DRD2DRD1HTR7
SCHEMBL1785817 0.84 MAOB (0.57) AOC3MAOBTAAR1
SCHEMBL13680794 0.83 AOC3 (0.53) AOC3BCL2MKNK1MKNK2ABHD6
SCHEMBL15634050 0.82 AOC3 (0.58) AOC3BCL2MKNK1MKNK2ABHD6
SCHEMBL8342426 0.81 TAAR1 (0.55) TAAR1DRD2DRD1
SCHEMBL3340166 0.81 AOC3 (0.51) AOC3BCL2MKNK1MKNK2PDE4A
Hydrochloric Acid SCHEMBL28744996 0.80 TAAR1 (0.53) TAAR1DRD2DRD1
SCHEMBL172787 0.79 TAAR1 (0.62) AOC3MAOBTAAR1DRD2DRD1

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 18 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-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-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-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-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 AOC3 1962/4885BCL2 4707/4885MAOB 922/4885
US-20100113512-A1 METHOD OF TREATMENT USING NOVEL ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS OPRL1, OPRD1, OPRK1 AOC3 719/4885BCL2 2393/4885MAOB 616/4885
US-20140323487-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors OPRL1, OPRM1, OPRK1 AOC3 1962/4885BCL2 4707/4885MAOB 922/4885
US-20140100255-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors OPRL1, OPRM1, OPRK1 AOC3 1962/4885BCL2 4707/4885MAOB 922/4885

“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.