SCHEMBL2991582

SCHEMBL2991582

NCCN(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)nc1

nearest known ligand 0.46

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
IKBKB O14920 11/20 0.46
CHUK O15111 11/20 0.46
CIT O14578 1/20 0.38
CSNK1D P48730 1/20 0.38
MAPK14 Q16539 1/20 0.38
ROCK1 Q13464 2/20 0.35
AURKB Q96GD4 1/20 0.35
AURKAIP1 Q9NWT8 1/20 0.35
SCN9A Q15858 4/20 0.31
CCNK O75909 1/20 0.31
CDK12 Q9NYV4 1/20 0.31

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
SCHEMBL2985511 0.94 IKBKB (0.45) IKBKBCHUKCITCSNK1DMAPK14
SCHEMBL3414337 0.89 CHUK (0.57) IKBKBCHUKCITROCK1AURKB
SCHEMBL3411445 0.82 IKBKB (0.55) IKBKBCHUKCITROCK1AURKB
SCHEMBL2994704 0.82 MAP3K5 (0.45) IKBKBCHUKCITCSNK1DMAPK14
SCHEMBL3416702 0.79 IKBKB (0.59) IKBKBCHUKCITROCK1AURKB
Trifluoroacetic Acid SCHEMBL2991581 0.78 IKBKB (0.61) IKBKBCHUKCITCSNK1DMAPK14
SCHEMBL2988183 0.78 IKBKB (0.65) IKBKBCHUKCITCSNK1DMAPK14
SCHEMBL3418266 0.77 CIT (0.47) IKBKBCHUKCITROCK1AURKB
SCHEMBL3417465 0.77 CHUK (0.48) IKBKBCHUKCITROCK1AURKB
SCHEMBL3413538 0.77 IKBKB (0.54) IKBKBCHUKCITROCK1AURKB

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 2 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
US-20100179139-A1 PYRROLOPYRIDINE COMPOUNDS, PROCESS FOR THEIR PREPARATION, AND THEIR USE AS MEDICAMENTS BAMBOROUGH PAUL 2010-07-15 US 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 22/4885CIT 843/4885

“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.