Sugi Predict

Sugi Predict / Compounds / SCHEMBL1789903

SCHEMBL1789903

SCHEMBL1789903

NC(=O)c1ccc(-c2cccc(OCCBr)c2)c(F)c1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PTGS2 P35354 1/20 0.46
▸ CHEK2 O96017 4/20 0.45
▸ CHEK1 O14757 1/20 0.45
▸ PARP10 Q53GL7 2/20 0.43
▸ RPS6KA3 P51812 1/20 0.42
▸ SIRT2 Q8IXJ6 3/20 0.42
▸ SIRT3 Q9NTG7 3/20 0.42
▸ FEN1 P39748 1/20 0.42
▸ MAOB P27338 2/20 0.42
▸ MAOA P21397 1/20 0.42
▸ HDAC1 Q13547 1/20 0.41
▸ HDAC6 Q9UBN7 1/20 0.41
▸ HDAC5 Q9UQL6 1/20 0.41
▸ SIRT1 Q96EB6 2/20 0.41
▸ AKR1C3 P42330 2/20 0.41
▸ AKR1C2 P52895 2/20 0.41
▸ PARP15 Q460N3 1/20 0.40
▸ PARP14 Q460N5 1/20 0.40
▸ HPGDS O60760 1/20 0.40
▸ HTR1A P08908 1/20 0.39

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
SCHEMBL1787515 0.88 PTGS2 (0.46) PTGS2CHEK2CHEK1PARP10RPS6KA3
SCHEMBL1786301 0.85 CHEK2 (0.47) CHEK2CHEK1PARP10MAOBMAOA
SCHEMBL1786944 0.83 CHEK1 (0.48) CHEK2CHEK1PARP10HDAC6PARP15
SCHEMBL1784586 0.82 CHEK2 (0.56) CHEK2CHEK1PARP10HDAC1PARP15
SCHEMBL12607719 0.80 PTGS2 (0.46) PTGS2CHEK2CHEK1AKR1C3AKR1C2
SCHEMBL1785390 0.78 FAAH (0.49) PTGS2PARP10HDAC6PARP15HTR1A
SCHEMBL12607720 0.78 MAOB (0.46) CHEK2CHEK1PARP10SIRT2SIRT3
SCHEMBL1785895 0.76 FFAR4 (0.51) CHEK2CHEK1PARP10MAOBPARP15
SCHEMBL23579597 0.76 PTPN11 (0.52) PTGS2AKR1C3AKR1C2
SCHEMBL29997428 0.76 PTPN11 (0.52) PTGS2AKR1C3AKR1C2

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 17 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-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
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 PTGS2 1059/4885CHEK2 4656/4885CHEK1 4800/4885
US-20100113512-A1 METHOD OF TREATMENT USING NOVEL ANTAGONISTS OR INVERSE AGONISTS AT OPIOID RECEPTORS OPRL1, OPRD1, OPRK1 PTGS2 1759/4885CHEK2 4194/4885CHEK1 4802/4885
US-20140323487-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors OPRL1, OPRM1, OPRK1 PTGS2 1059/4885CHEK2 4656/4885CHEK1 4800/4885
US-20140100255-A1 Novel Compounds As Antagonists Or Inverse Agonists At Opioid Receptors OPRL1, OPRM1, OPRK1 PTGS2 1059/4885CHEK2 4656/4885CHEK1 4800/4885

“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.