SCHEMBL3831033

SCHEMBL3831033

N#CC(C(N)=O)c1ccc(F)cc1[N+](=O)[O-]

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 3/20 0.41
ATM Q13315 1/20 0.41
PDE7A Q13946 1/20 0.38
KCNMA1 Q12791 1/20 0.37
PDK1 Q15118 1/20 0.35
TTR P02766 1/20 0.35
MAPT P10636 3/20 0.34
LMNA P02545 1/20 0.34
L3MBTL1 Q9Y468 2/20 0.34
HSPB1 P04792 2/20 0.33
PARP1 P09874 1/20 0.33
MTOR P42345 1/20 0.33
PLK1 P53350 1/20 0.33
SNCA P37840 1/20 0.33
MAPK1 P28482 1/20 0.33
USP10 Q14694 1/20 0.33
USP7 Q93009 1/20 0.33
USP47 Q96K76 1/20 0.33

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
SCHEMBL3836060 0.83 TSHR (0.46) KCNMA1PDK1MAPTLMNAMAPK1
SCHEMBL3830559 0.83 VCAM1 (0.50) PDE7AKCNMA1PDK1MAPTLMNA
SCHEMBL3207172 0.83 S100A4 (0.37) PDK1MAPTLMNAL3MBTL1PARP1
SCHEMBL3834152 0.83 MAPT (0.45) TDP1KCNMA1MAPTLMNAMAPK1
SCHEMBL19371271 0.80 ALDH1A1 (0.46) PDK1MAPTLMNAMAPK1
SCHEMBL4766100 0.80 CYP1A2 (0.49) MAPT
SCHEMBL351791 0.78 VCAM1 (0.50) PDK1MAPTLMNA
SCHEMBL3214515 0.78 KEAP1 (0.39) TDP1LMNAPARP1
SCHEMBL3829455 0.75 TSHR (0.46) TDP1KCNMA1MAPTLMNAMAPK1
SCHEMBL19742873 0.75 FLT1 (0.40) MAPTLMNAMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2119703-B1 NOVEL INDOLE DERIVATIVE HAVING INHIBITORY ACTIVITY ON I B KINASE SANTEN PHARMACEUTICAL CO LTD (JP) 2012-12-12 EP disclosed
US-8193237-B2 Indole derivative having IκB kinase β inhibitory activity SANTEN PHARMACEUTICAL CO., LTD. (JP) 2012-06-05 US disclosed
US-20100041628-A1 NOVEL INDOLE DERIVATIVE HAVING IKAPPAB KINASE BETA INHIBITORY ACTIVITY SANTEN PHARMACEUTICAL CO., LTD. (JP) 2010-02-18 US disclosed
EP-2119703-A1 NOVEL INDOLE DERIVATIVE HAVING INHIBITORY ACTIVITY ON I B KINASE Santen Pharmaceutical Co., Ltd (JP) 2009-11-18 EP 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-20100041628-A1 NOVEL INDOLE DERIVATIVE HAVING IKAPPAB KINASE BETA INHIBITORY ACTIVITY NFKBIA, IKBKB, IKBKG TDP1 1270/4885ATM 2105/4885PDE7A 2727/4885

“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.