SCHEMBL5404153

SCHEMBL5404153

O=S(=O)(NCC1CC1)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F

nearest known ligand 0.33

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HTR2C P28335 2/20 0.33
SLC6A4 P31645 2/20 0.33
CYP2D6 P10635 2/20 0.33
DPP4 P27487 2/20 0.33
DPP8 Q6V1X1 2/20 0.33
DPP9 Q86TI2 2/20 0.33
DPP7 Q9UHL4 2/20 0.33
ALDH1A1 P00352 1/20 0.32
POLB P06746 1/20 0.32
HTR2A P28223 1/20 0.31
ECE1 P42892 3/20 0.31

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
SCHEMBL5409472 0.95 HTR2A (0.36) HTR2CSLC6A4CYP2D6DPP4DPP8
SCHEMBL5422677 0.85 ECE1 (0.33) HTR2CSLC6A4CYP2D6DPP4DPP8
SCHEMBL5417016 0.85 ECE1 (0.34) POLBECE1
SCHEMBL5410527 0.85 ECE1 (0.34) POLBECE1
SCHEMBL5405003 0.85 POLB (0.36) DPP4ALDH1A1POLBECE1
SCHEMBL5405407 0.84 ECE1 (0.32) ECE1
SCHEMBL5401352 0.84 ECE1 (0.32) ECE1
SCHEMBL5420084 0.82 ECE1 (0.36) ECE1
SCHEMBL5411736 0.81 ECE1 (0.34) ALDH1A1POLBECE1
SCHEMBL5409820 0.81 ECE1 (0.36) CYP2D6DPP4DPP8DPP9DPP7

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 HTR2C 3618/4885SLC6A4 1766/4885CYP2D6 3455/4885
US-20020040146-A1 Pyrrolidine derivatives PREP, PEPD, MMP3 HTR2C 3618/4885SLC6A4 1766/4885CYP2D6 3455/4885
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 HTR2C 3743/4885SLC6A4 1439/4885CYP2D6 4167/4885

“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.