SCHEMBL3412839

SCHEMBL3412839

O=S(=O)(NCCO)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ IKBKB O14920 15/20 1.00
▸ CHUK O15111 15/20 1.00
▸ CYP2C9 P11712 1/20 0.66
▸ NEK1 Q96PY6 5/20 0.61
▸ ROCK1 Q13464 3/20 0.59
▸ CIT O14578 1/20 0.52
▸ AURKB Q96GD4 1/20 0.47
▸ AURKAIP1 Q9NWT8 1/20 0.47

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 SCHEMBL3417480 0.95 IKBKB (0.90) IKBKBCHUKCYP2C9NEK1ROCK1
SCHEMBL14278904 0.91 IKBKB (0.84) IKBKBCHUKCYP2C9NEK1ROCK1
SCHEMBL3417995 0.91 IKBKB (0.84) IKBKBCHUKCYP2C9NEK1ROCK1
SCHEMBL3418430 0.89 IKBKB (1.00) IKBKBCHUKCYP2C9NEK1ROCK1
SCHEMBL13014536 0.89 IKBKB (0.80) IKBKBCHUKCYP2C9NEK1ROCK1
SCHEMBL2989913 0.88 IKBKB (0.79) IKBKBCHUKCYP2C9NEK1ROCK1
SCHEMBL2988682 0.88 IKBKB (0.79) IKBKBCHUKCYP2C9NEK1ROCK1
Trifluoroacetic Acid SCHEMBL3414334 0.88 IKBKB (0.78) IKBKBCHUKCYP2C9NEK1ROCK1
SCHEMBL3417481 0.87 IKBKB (0.77) IKBKBCHUKCYP2C9NEK1ROCK1
Trifluoroacetic Acid SCHEMBL3414611 0.87 IKBKB (0.86) IKBKBCHUKCYP2C9NEK1ROCK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2069341-B1 PYRROLO[2, 3-B]PYRIDIN-4-YL-BENZENESULFONAMIDE COMPOUNDS AS IKK2 INHIBITORS GLAXO GROUP LTD (GB) 2010-12-29 — — EP disclosed
US-20100035917-A1 PYRROLO[2,3-B]PYRIDIN-4-YL-BENZENESULFONAMIDE COMPOUNDS AS 1KK2 INHIBITORS GLAXO GROUP LIMITED (GB) 2010-02-11 — — US disclosed
US-20100035917-A1 PYRROLO[2,3-B]PYRIDIN-4-YL-BENZENESULFONAMIDE COMPOUNDS AS 1KK2 INHIBITORS GLAXO GROUP LIMITED (GB) 2010-02-11 — — US disclosed
US-20100035917-A1 PYRROLO[2,3-B]PYRIDIN-4-YL-BENZENESULFONAMIDE COMPOUNDS AS 1KK2 INHIBITORS GLAXO GROUP LIMITED (GB) 2010-02-11 — — US disclosed
EP-2069341-A1 PYRROLO[2, 3-B]PYRIDIN-4-YL-BENZENESULFONAMIDE COMPOUNDS AS IKK2 INHIBITORS Glaxo Group Limited (GB) 2009-06-17 — — EP disclosed
US-20080176891-A1 NOVEL COMPOUNDS GLAXO GROUP LIMITED (GB) 2008-07-24 — — US disclosed
US-20080176891-A1 NOVEL COMPOUNDS GLAXO GROUP LIMITED (GB) 2008-07-24 — — US disclosed
US-20080176891-A1 NOVEL COMPOUNDS GLAXO GROUP LIMITED (GB) 2008-07-24 — — US disclosed
US-20080146606-A1 NOVEL COMPOUNDS GLAXO GROUP LIMITED (GB) 2008-06-19 — — US disclosed
US-20080146606-A1 NOVEL COMPOUNDS GLAXO GROUP LIMITED (GB) 2008-06-19 — — US disclosed
US-20080146606-A1 NOVEL COMPOUNDS GLAXO GROUP LIMITED (GB) 2008-06-19 — — US disclosed
WO-2008034860-A1 PYRROLO[2, 3-B]PYRIDIN-4-YL-BENZENESULFONAMIDE COMPOUNDS AS IKK2 INHIBITORS GLAXO GROUP LIMITED (GB) 2008-03-27 — — 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-20080176891-A1 NOVEL COMPOUNDS NFKBIA, IKBKG, IKBKE IKBKB 4/4885CHUK 8/4885CYP2C9 3454/4885
US-20100035917-A1 PYRROLO[2,3-B]PYRIDIN-4-YL-BENZENESULFONAMIDE COMPOUNDS AS 1KK2 INHIBITORS PLK2, PDXK, MAP4K2 IKBKB 428/4885CHUK 300/4885CYP2C9 2830/4885
US-20080146606-A1 NOVEL COMPOUNDS NFKBIA, IKBKG, IKBKE IKBKB 4/4885CHUK 8/4885CYP2C9 3454/4885

“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.

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