SCHEMBL5713677

SCHEMBL5713677

CC(C)(C)C(=O)C(C#N)c1ccc([N+](=O)[O-])c2nsnc12

nearest known ligand 0.38

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TXNRD1 Q16881 2/20 0.38
TXNRD3 Q86VQ6 2/20 0.38
TXNRD2 Q9NNW7 2/20 0.38
LMNA P02545 1/20 0.34
GSTP1 P09211 1/20 0.32
GSTM2 P28161 1/20 0.32
PTPN11 Q06124 1/20 0.32
ALDH1A1 P00352 1/20 0.31
GAA P10253 1/20 0.31
RAB9A P51151 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
AR P10275 1/20 0.31
CTSB P07858 1/20 0.31
PDK1 Q15118 1/20 0.30
PDK2 Q15119 1/20 0.30
PDK3 Q15120 1/20 0.30
PDK4 Q16654 1/20 0.30

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
SCHEMBL5713703 0.99 TXNRD1 (0.37) TXNRD1TXNRD3TXNRD2LMNAGSTP1
SCHEMBL5713695 0.99 TXNRD1 (0.37) TXNRD1TXNRD3TXNRD2LMNAGSTP1
SCHEMBL5713669 0.85 TXNRD1 (0.41) TXNRD1TXNRD3TXNRD2LMNAGSTP1
SCHEMBL5714048 0.84 TXNRD1 (0.40) TXNRD1TXNRD3TXNRD2LMNAGSTP1
SCHEMBL5713917 0.84 TXNRD1 (0.40) TXNRD1TXNRD3TXNRD2LMNAGSTP1
SCHEMBL5713914 0.84 TXNRD1 (0.40) TXNRD1TXNRD3TXNRD2LMNAGSTP1
SCHEMBL5713920 0.84 TXNRD1 (0.40) TXNRD1TXNRD3TXNRD2LMNAGSTP1
SCHEMBL5714132 0.83 GSTP1 (0.48) GSTP1GSTM2GAARAB9A
SCHEMBL5713646 0.83 TXNRD1 (0.40) TXNRD1TXNRD3TXNRD2LMNAGSTP1
SCHEMBL5713657 0.83 TXNRD1 (0.40) TXNRD1TXNRD3TXNRD2LMNAGSTP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1261591-B1 7-NITRO-2,1,3-BENZOXADIAZOLE DERIVATIVES AND 7-NITRO-2,1,3-BENZTHIADIAZOLE DERIVATIVES AND DYES, WHICH CONTAIN THESE COMPOUNDS AND WHICH ARE USED FOR DYING KERATIN FIBERS WELLA AG (DE) 2006-03-08 EP claimed
US-20040139563-A1 7-Nitro-2,1,3-benzoxadiazole and 7-nitro-2,1,3-benzthiadiazole derivatives, as well dyeing agents for keratin fibers containing these compounds Wella GmbH (DE) 2004-07-22 US claimed
US-20040139562-A1 7-Nitro-2,1,3-benzoxadiazole and 7-nitro-2,1,3-benzthiadiazole derivatives, as well dyeing agents for keratin fibers containing these compounds Wella GmbH (DE) 2004-07-22 US claimed
US-20030171594-A1 7-Nitro-2,1,3-benzoxadiazole derivatives and 7-nitro-2,1,3-benzthiadiazole derivatives and dyes, which contain these compounds and which are used for dying keratin fibers Wella GmbH (DE) 2003-09-11 US claimed
US-7083656-B2 7-nitro-2,1,3-benzoxadiazole and 7-nitro-2,1,3-benzthiadiazole derivatives, as well dyeing agents for keratin fibers containing these compounds WELLA AG (DE) 2006-08-01 US disclosed
US-6908492-B2 7-nitro-2,1,3-benzoxadiazole and 7-nitro-2,1,3-benzthiadiazole derivatives, as well dyeing agents for keratin fibers containing these compounds WELLA AKTIENGESELLSCHAFT (DE) 2005-06-21 US disclosed
US-6869454-B2 7-Nitro-2,1,3-benzoxadiazole and 7-nitro-2,1,3-benzthiadiazole derivatives, as well dyeing agents for keratin fibers containing these compounds WELLA AKTIENGESELLSCHAFT (DE) 2005-03-22 US disclosed
US-20040226108-A1 7-Nitro-2,1,3-benzoxadiazole and 7-nitro-2,1,3-benzthiadiazole derivatives, as well dyeing agents for keratin fibers containing these compounds Wella GmbH (DE) 2004-11-18 US disclosed
US-20040139563-A1 7-Nitro-2,1,3-benzoxadiazole and 7-nitro-2,1,3-benzthiadiazole derivatives, as well dyeing agents for keratin fibers containing these compounds Wella GmbH (DE) 2004-07-22 US disclosed
US-20040139562-A1 7-Nitro-2,1,3-benzoxadiazole and 7-nitro-2,1,3-benzthiadiazole derivatives, as well dyeing agents for keratin fibers containing these compounds Wella GmbH (DE) 2004-07-22 US disclosed
US-6726730-B2 HAIR DYES WHICH ARE READILY SOLUBLE IN WATER AND DISTINGUISHED BY UNIFORM ABSORPTION BEHAVIOR AND HIGH WASHING STABILITY; ENABLE DYEING UNDER GENTLE AND SKIN-COMPATIBLE CONDITIONS WELLA AKTIENGESELLSCHAFT (DE) 2004-04-27 US disclosed
US-20030171594-A1 7-Nitro-2,1,3-benzoxadiazole derivatives and 7-nitro-2,1,3-benzthiadiazole derivatives and dyes, which contain these compounds and which are used for dying keratin fibers Wella GmbH (DE) 2003-09-11 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 (4 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-20040226108-A1 7-Nitro-2,1,3-benzoxadiazole and 7-nitro-2,1,3-benzthiadiazole derivatives, as well dyeing agents for keratin fibers containing these compounds KRT18, NUCB2, NDUFA3 TXNRD1 704/4885TXNRD3 789/4885TXNRD2 277/4885
US-20040139562-A1 7-Nitro-2,1,3-benzoxadiazole and 7-nitro-2,1,3-benzthiadiazole derivatives, as well dyeing agents for keratin fibers containing these compounds KRT18, CNN2, TUBB1 TXNRD1 474/4885TXNRD3 512/4885TXNRD2 441/4885
US-20030171594-A1 7-Nitro-2,1,3-benzoxadiazole derivatives and 7-nitro-2,1,3-benzthiadiazole derivatives and dyes, which contain these compounds and which are used for dying keratin fibers KRT18, CASP5, CASP7 TXNRD1 356/4885TXNRD3 616/4885TXNRD2 278/4885
US-20040139563-A1 7-Nitro-2,1,3-benzoxadiazole and 7-nitro-2,1,3-benzthiadiazole derivatives, as well dyeing agents for keratin fibers containing these compounds KRT18, CNN2, TUBB1 TXNRD1 474/4885TXNRD3 512/4885TXNRD2 441/4885

“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.