SCHEMBL3829455

SCHEMBL3829455

Cc1ccc([N+](=O)[O-])c(C(C#N)C(N)=O)c1

nearest known ligand 0.46

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.46
CYP3A4 P08684 1/20 0.46
KCNMA1 Q12791 1/20 0.40
MAPT P10636 4/20 0.38
ALDH1A1 P00352 5/20 0.38
LMNA P02545 2/20 0.38
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
MAPK1 P28482 1/20 0.38
KAT2B Q92831 1/20 0.36
MITF O75030 1/20 0.36
HTT P42858 1/20 0.36
CCR6 P51684 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
TDP1 Q9NUW8 1/20 0.36

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 0.89 TSHR (0.46) TSHRCYP3A4KCNMA1MAPTALDH1A1
SCHEMBL14236331 0.84 MAPT (0.31) TSHRCYP3A4MAPTALDH1A1LMNA
SCHEMBL4766100 0.80 CYP1A2 (0.49) TSHRMAPTALDH1A1MEN1KMT2A
SCHEMBL4554197 0.76 TSHR (0.47) TSHRCYP3A4KCNMA1ALDH1A1LMNA
SCHEMBL4554198 0.76 TSHR (0.47) TSHRCYP3A4KCNMA1ALDH1A1LMNA
SCHEMBL3207172 0.75 S100A4 (0.37) MAPTALDH1A1LMNAMEN1KMT2A
SCHEMBL3831033 0.75 TDP1 (0.41) KCNMA1MAPTLMNAMAPK1TDP1
SCHEMBL3830559 0.75 VCAM1 (0.50) TSHRCYP3A4KCNMA1MAPTALDH1A1
SCHEMBL19371271 0.75 ALDH1A1 (0.46) MAPTALDH1A1LMNAMEN1KMT2A
SCHEMBL27705590 0.73 TSHR (0.55) TSHRCYP3A4KCNMA1MAPTALDH1A1

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 TSHR 3733/4885CYP3A4 4790/4885KCNMA1 324/4885

“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.