SCHEMBL5403972

SCHEMBL5403972

COC[C@@H]1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1

nearest known ligand 0.52

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ECE1 P42892 10/20 0.52
MME P08473 2/20 0.52
ACE P12821 2/20 0.52
CASP3 P42574 5/20 0.47
CASP7 P55210 4/20 0.47
LMNA P02545 2/20 0.46
ALDH1A1 P00352 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.46
PKM P14618 1/20 0.44
MCOLN3 Q8TDD5 3/20 0.44
TSHR P16473 1/20 0.44

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
SCHEMBL5409789 0.88 ECE1 (0.49) ECE1MMEACECASP3CASP7
SCHEMBL5407330 0.88 ECE1 (0.49) ECE1MMEACECASP3CASP7
SCHEMBL7138828 0.88 ECE1 (0.49) ECE1MMEACECASP3CASP7
SCHEMBL5404151 0.85 ECE1 (0.50) ECE1MMEACELMNAALDH1A1
SCHEMBL5409884 0.85 ECE1 (0.50) ECE1MMEACELMNAALDH1A1
SCHEMBL5399015 0.84 ECE1 (0.48) ECE1MMEACELMNAALDH1A1
SCHEMBL5410253 0.84 ECE1 (0.48) ECE1MMEACELMNAALDH1A1
SCHEMBL6818867 0.84 ECE1 (0.52) ECE1MMEACELMNAALDH1A1
SCHEMBL7140597 0.82 ECE1 (0.48) ECE1MMEACELMNAALDH1A1
SCHEMBL5409505 0.82 ECE1 (0.50) ECE1MMEACELMNAALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7189756-B2 Pyrrolidine derivatives HOFFMAN-LA ROCHE INC. (US) 2007-03-13 US disclosed
US-20040242672-A1 Useful as inhibitors of metalloproteases, e.g. zinc proteases; effective in treating disease states associated with vasoconstriction such as high blood pressure, coronary disorders, cardiac insufficiency, renal and myocardial ischaemia, renal insufficiency, dialysis, cerebral ischaemia AEBI JOHANNES (CH) 2004-12-02 US disclosed
US-6790860-B2 USEFUL AS INHIBITORS OF METALLOPROTEASES, E.G. ZINC PROTEASES; EFFECTIVE IN TREATING DISEASE STATES ASSOCIATED WITH VASOCONSTRICTION HOFFMANN-LA ROCHE INC. 2004-09-14 US disclosed
US-20030199569-A1 Pyrrolidine derivatives AEBI JOHANNES (CH) 2003-10-23 US disclosed
EP-1303486-A1 PYRROLIDINE DERIVATIVES AS METALLOPROTEASE INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2003-04-23 EP disclosed
US-20020040146-A1 Pyrrolidine derivatives F. HOFFMANN-LA ROCHE AG, A SWISS COMPANY (CH) 2002-04-04 US disclosed
WO-2002008185-A1 PYRROLIDINE DERIVATIVES AS METALLOPROTEASE INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2002-01-31 WO 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 (3 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-20030199569-A1 Pyrrolidine derivatives PREP, PEPD, MMP3 ECE1 4/4885MME 100/4885ACE 85/4885
US-20020040146-A1 Pyrrolidine derivatives PREP, PEPD, MMP3 ECE1 4/4885MME 100/4885ACE 85/4885
US-20040242672-A1 Useful as inhibitors of metalloproteases, e.g. zinc proteases; effective in treating disease states associated with vasoconstriction such as high blood pressure, coronary disorders, cardiac insufficiency, renal and myocardial ischaemia, renal insufficiency, dialysis, cerebral ischaemia MMP1, PEPD, MMP25 ECE1 33/4885MME 44/4885ACE 40/4885

“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.