SCHEMBL6806749

SCHEMBL6806749

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

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.49
ALDH1A1 P00352 5/20 0.48
MAPT P10636 2/20 0.48
KDM4E B2RXH2 2/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
LMNA P02545 1/20 0.45
GAA P10253 1/20 0.45
MEN1 O00255 2/20 0.43
KMT2A Q03164 2/20 0.43
CES1 P23141 1/20 0.43
PLAU P00749 1/20 0.42
CA1 P00915 3/20 0.42
CA2 P00918 3/20 0.42
TDP1 Q9NUW8 2/20 0.42
NOS1 P29475 1/20 0.41
NPC1 O15118 1/20 0.41
CA12 O43570 1/20 0.41
CA9 Q16790 1/20 0.41
CA14 Q9ULX7 1/20 0.41
MAPK1 P28482 2/20 0.41

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
SCHEMBL10477894 0.85 MEN1 (0.46) TSHRALDH1A1MAPTKDM4ESMN1; SMN2
SCHEMBL4397138 0.85 TDP1 (0.47) TSHRALDH1A1MAPTKDM4ESMN1; SMN2
SCHEMBL3583934 0.83 MAPT (0.50) TSHRALDH1A1MAPTKDM4ESMN1; SMN2
SCHEMBL20746256 0.80 SLC6A3 (0.47) ALDH1A1MAPTKDM4ELMNAGAA
SCHEMBL6244627 0.80 NPC1 (0.44) TSHRALDH1A1MAPTKDM4ELMNA
SCHEMBL3203132 0.77 TDP1 (0.48) TSHRALDH1A1MAPTKDM4ESMN1; SMN2
SCHEMBL2815023 0.77 MAPT (0.51) ALDH1A1MAPTKDM4ESMN1; SMN2LMNA
SCHEMBL6795829 0.77 ESR1 (0.52) TSHRALDH1A1SMN1; SMN2MEN1KMT2A
SCHEMBL2761873 0.76 ALDH1A1 (0.46) TSHRALDH1A1MAPTKDM4ELMNA
SCHEMBL21383218 0.75 LMNA (0.51) ALDH1A1SMN1; SMN2LMNAKMT2ATDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6730671-B2 ENZYME INHIBITOR TREATING AUTOIMMUNE DISEASES, ALZHEIMER'S DISEASE, ATHEROSCLEROSIS BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2004-05-04 US disclosed
US-20030158406-A1 Compounds useful as reversible inhibitors of cathepsin S BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2003-08-21 US disclosed
US-6608057-B2 Compounds useful as reversible inhibitors of cathepsin S BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2003-08-19 US disclosed
US-20020091259-A1 Compounds useful as reversible inhibitors of cathepsin S CYWIN CHARLES L (US) 2002-07-11 US disclosed
US-6395897-B1 DRUGS FOR ENZYME INHIBITORS ANTICOAGULANTS AND TREATMENT OF AUTOIMMUNE DISEASE BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2002-05-28 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-20020091259-A1 Compounds useful as reversible inhibitors of cathepsin S CTSS, CTSB, CTSV TSHR 2190/4885ALDH1A1 1591/4885MAPT 4319/4885
US-20030158406-A1 Compounds useful as reversible inhibitors of cathepsin S CTSS, CTSB, CTSV TSHR 2190/4885ALDH1A1 1591/4885MAPT 4319/4885

“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.