SCHEMBL2985758

SCHEMBL2985758

CC(C)(C)c1cc2c(-c3ccc(S(=O)(=O)NCCN)cn3)ccnc2[nH]1

nearest known ligand 0.65

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
IKBKB O14920 16/20 0.65
CHUK O15111 16/20 0.65
ROCK1 Q13464 3/20 0.60
MAP3K5 Q99683 1/20 0.50
CYP2C9 P11712 1/20 0.42
NEK1 Q96PY6 2/20 0.38
CYP3A4 P08684 2/20 0.37
MEN1 O00255 1/20 0.37
PRKD3 O94806 1/20 0.37
TP53 P04637 1/20 0.37
PRKCG P05129 1/20 0.37
PRKCB P05771 1/20 0.37
CYP2D6 P10635 1/20 0.37
PRKCA P17252 1/20 0.37
PRKACA P17612 1/20 0.37
NFKB1 P19838 1/20 0.37
PRKACG P22612 1/20 0.37
PRKACB P22694 1/20 0.37
PRKCH P24723 1/20 0.37
THPO P40225 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 SCHEMBL2985506 0.93 IKBKB (0.59) IKBKBCHUKROCK1MAP3K5CYP2C9
SCHEMBL2993895 0.91 IKBKB (0.79) IKBKBCHUKROCK1MAP3K5CYP2C9
SCHEMBL2988183 0.90 IKBKB (0.65) IKBKBCHUKROCK1MAP3K5CYP2C9
SCHEMBL3418245 0.88 IKBKB (0.84) IKBKBCHUKROCK1MAP3K5CYP2C9
Formic Acid SCHEMBL2991260 0.85 IKBKB (0.62) IKBKBCHUKROCK1MAP3K5CYP2C9
Trifluoroacetic Acid SCHEMBL2991581 0.85 IKBKB (0.61) IKBKBCHUKROCK1MAP3K5CYP2C9
SCHEMBL2982982 0.84 IKBKB (0.65) IKBKBCHUKROCK1MAP3K5CYP2C9
Trifluoroacetic Acid SCHEMBL3411441 0.81 IKBKB (0.75) IKBKBCHUKROCK1MAP3K5CYP2C9
SCHEMBL2989913 0.80 IKBKB (0.79) IKBKBCHUKROCK1CYP2C9NEK1
SCHEMBL3418430 0.79 IKBKB (1.00) IKBKBCHUKROCK1CYP2C9NEK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100179139-A1 PYRROLOPYRIDINE COMPOUNDS, PROCESS FOR THEIR PREPARATION, AND THEIR USE AS MEDICAMENTS BAMBOROUGH PAUL 2010-07-15 US claimed
EP-2162455-A2 PYRROLOPYRIDINE COMPOUNDS, PROCESS FOR THEIR PREPARATION, AND THEIR USE AS MEDICAMENTS Glaxo Group Limited (GB) 2010-03-17 EP claimed
WO-2008145688-A2 PYRROLOPYRIDINE COMPOUNDS, PROCESS FOR THEIR PREPARATION, AND THEIR USE AS MEDICAMENTS GLAXO GROUP LIMITED (GB) 2008-12-04 WO claimed
US-20100179139-A1 PYRROLOPYRIDINE COMPOUNDS, PROCESS FOR THEIR PREPARATION, AND THEIR USE AS MEDICAMENTS BAMBOROUGH PAUL 2010-07-15 US disclosed
US-20100179139-A1 PYRROLOPYRIDINE COMPOUNDS, PROCESS FOR THEIR PREPARATION, AND THEIR USE AS MEDICAMENTS BAMBOROUGH PAUL 2010-07-15 US disclosed
US-20100179139-A1 PYRROLOPYRIDINE COMPOUNDS, PROCESS FOR THEIR PREPARATION, AND THEIR USE AS MEDICAMENTS BAMBOROUGH PAUL 2010-07-15 US disclosed
EP-2162455-A2 PYRROLOPYRIDINE COMPOUNDS, PROCESS FOR THEIR PREPARATION, AND THEIR USE AS MEDICAMENTS Glaxo Group Limited (GB) 2010-03-17 EP disclosed
WO-2008145688-A2 PYRROLOPYRIDINE COMPOUNDS, PROCESS FOR THEIR PREPARATION, AND THEIR USE AS MEDICAMENTS GLAXO GROUP LIMITED (GB) 2008-12-04 WO disclosed
WO-2008145688-A2 PYRROLOPYRIDINE COMPOUNDS, PROCESS FOR THEIR PREPARATION, AND THEIR USE AS MEDICAMENTS GLAXO GROUP LIMITED (GB) 2008-12-04 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 (1 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-20100179139-A1 PYRROLOPYRIDINE COMPOUNDS, PROCESS FOR THEIR PREPARATION, AND THEIR USE AS MEDICAMENTS NFKBIA, PACSIN2, MAP3K2 IKBKB 11/4885CHUK 22/4885ROCK1 996/4885

“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.