SCHEMBL3836060

SCHEMBL3836060

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

nearest known ligand 0.46

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.46
CYP3A4 P08684 1/20 0.46
KCNMA1 Q12791 2/20 0.43
ALDH1A1 P00352 3/20 0.40
MEN1 O00255 1/20 0.40
MAPT P10636 1/20 0.40
MAPK1 P28482 1/20 0.40
KMT2A Q03164 1/20 0.40
KAT2B Q92831 3/20 0.39
GPR35 Q9HC97 1/20 0.39
PDK1 Q15118 1/20 0.38
LMNA P02545 1/20 0.38
KDM4E B2RXH2 1/20 0.36
GAA P10253 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
SCHEMBL3829455 0.89 TSHR (0.46) TSHRCYP3A4KCNMA1ALDH1A1MEN1
SCHEMBL4554197 0.87 TSHR (0.47) TSHRCYP3A4KCNMA1ALDH1A1GPR35
SCHEMBL4554198 0.87 TSHR (0.47) TSHRCYP3A4KCNMA1ALDH1A1GPR35
SCHEMBL3830559 0.83 VCAM1 (0.50) TSHRCYP3A4KCNMA1ALDH1A1MAPT
SCHEMBL3207172 0.83 S100A4 (0.37) ALDH1A1MEN1MAPTMAPK1KMT2A
SCHEMBL3831033 0.83 TDP1 (0.41) KCNMA1MAPTMAPK1PDK1LMNA
SCHEMBL19371271 0.83 ALDH1A1 (0.46) ALDH1A1MEN1MAPTMAPK1KMT2A
SCHEMBL351791 0.81 VCAM1 (0.50) ALDH1A1MEN1MAPTKMT2APDK1
SCHEMBL3834152 0.80 MAPT (0.45) TSHRCYP3A4KCNMA1ALDH1A1MEN1
SCHEMBL4766100 0.80 CYP1A2 (0.49) TSHRALDH1A1MEN1MAPTKMT2A

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.