SCHEMBL6805481

SCHEMBL6805481

CC(C)C[C@@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O

nearest known ligand 0.66

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
TYMS P04818 4/20 0.52
ALDH1A1 P00352 1/20 0.52
CYP2C19 P33261 1/20 0.52
F2 P00734 2/20 0.52
EDNRA P25101 1/20 0.51
PRSS1 P07477 1/20 0.50
PRSS2 P07478 1/20 0.50
PRSS3 P35030 1/20 0.50
KDM4E B2RXH2 1/20 0.49
GLB1 P16278 1/20 0.49

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
SCHEMBL7066334 1.00 TYMS (0.52) TYMSALDH1A1CYP2C19F2EDNRA
SCHEMBL3813102 1.00 TYMS (0.52) TYMSALDH1A1CYP2C19F2EDNRA
SCHEMBL5706271 0.88 TYMS (0.54) TYMSCYP2C19F2EDNRAPRSS1
SCHEMBL6266410 0.88 TYMS (0.54) TYMSF2EDNRAPRSS1PRSS2
SCHEMBL8842854 0.87 TYMS (0.53) TYMSF2EDNRAPRSS1PRSS2
SCHEMBL13066809 0.87 TYMS (0.53) TYMSF2EDNRAPRSS1PRSS2
SCHEMBL180018 0.87 TYMS (0.53) TYMSF2EDNRAPRSS1PRSS2
SCHEMBL180019 0.87 TYMS (0.53) TYMSF2EDNRAPRSS1PRSS2
SCHEMBL13884437 0.87 TYMS (0.53) TYMSF2EDNRAPRSS1PRSS2
SCHEMBL179968 0.86 TYMS (0.52) TYMSCYP2C19F2EDNRAPRSS1

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 8 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
EP-1159273-A1 COMPOUNDS USEFUL AS REVERSIBLE INHIBITORS OF CATHEPSIN S BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2001-12-05 EP disclosed
WO-2000051998-A1 COMPOUNDS USEFUL AS REVERSIBLE INHIBITORS OF CATHEPSIN S BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2000-09-08 WO disclosed
US-4539399-A SILICA GEL, SILANE COUPLING AGENT, CYCLODEXTRIN ADVANCED SEPARATION TECHNOLOGIES INC. (US) 1985-09-03 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 TYMS 1008/4885ALDH1A1 1591/4885CYP2C19 3314/4885
US-20030158406-A1 Compounds useful as reversible inhibitors of cathepsin S CTSS, CTSB, CTSV TYMS 1008/4885ALDH1A1 1591/4885CYP2C19 3314/4885

“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.