SCHEMBL618822

SCHEMBL618822

CCc1c(OC(=O)O)ccc([N+](=O)[O-])c1S(=O)(=O)CC

nearest known ligand 0.39

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TXNRD1 Q16881 5/20 0.39
FBP1 P09467 2/20 0.36
KMT2A Q03164 4/20 0.34
ALDH1A1 P00352 3/20 0.34
MEN1 O00255 3/20 0.34
KDM4E B2RXH2 2/20 0.34
TDP1 Q9NUW8 1/20 0.34
LMNA P02545 2/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
GAA P10253 1/20 0.33
POLB P06746 1/20 0.33
TSHR P16473 1/20 0.33
MAPT P10636 1/20 0.32

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
SCHEMBL7968000 0.82 FBP1 (0.36) TXNRD1FBP1KMT2AALDH1A1MEN1
SCHEMBL47790 0.81 TSHR (0.42) FBP1KMT2AALDH1A1MEN1KDM4E
SCHEMBL47791 0.81 TSHR (0.42) FBP1KMT2AALDH1A1MEN1KDM4E
SCHEMBL8699266 0.75 FBP1 (0.37) FBP1KMT2AALDH1A1MEN1KDM4E
Hydrochloric Acid SCHEMBL28016724 0.74 GAA (0.38) FBP1KMT2AALDH1A1MEN1KDM4E
SCHEMBL27364415 0.73 CTSV (0.46) KMT2AMEN1TDP1L3MBTL1POLB
SCHEMBL27311411 0.71 ALDH1A1 (0.41) FBP1KMT2AALDH1A1MEN1KDM4E
SCHEMBL10527838 0.70 TXNRD1 (0.43) TXNRD1KMT2AALDH1A1MEN1KDM4E
SCHEMBL27837566 0.69 SIRT6 (0.44) KMT2AALDH1A1MEN1KDM4ELMNA
SCHEMBL28102381 0.69 ALDH1A1 (0.46) KMT2AALDH1A1MEN1TDP1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2013115813-A1 WATER SOLUBLE SOLID PHASE PEPTIDE SYNTHESIS CEM CORPORATION (US) 2013-08-08 WO disclosed
US-20120157563-A1 WATER SOLUBLE SOLID PHASE PEPTIDE SYNTHESIS CEM CORPORATION (US) 2012-06-21 US disclosed
US-20120041173-A1 WATER SOLUBLE SOLID PHASE PEPTIDE SYNTHESIS CEM CORPORATION (US) 2012-02-16 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 (2 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-20120157563-A1 WATER SOLUBLE SOLID PHASE PEPTIDE SYNTHESIS SPAST, DNPEP, SSU72 TXNRD1 1868/4885FBP1 2499/4885KMT2A 4018/4885
US-20120041173-A1 WATER SOLUBLE SOLID PHASE PEPTIDE SYNTHESIS ADH1C, SSU72, ADH1A TXNRD1 1262/4885FBP1 2471/4885KMT2A 4059/4885

“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.