SCHEMBL4910405

SCHEMBL4910405

CCOC(=O)C1=C[C@@H](NC(=O)OC(C)(C)C)CS1

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
NFKB1 P19838 3/20 0.44
NFKB2 Q00653 3/20 0.44
RELA Q04206 3/20 0.44
ABCB1 P08183 1/20 0.36
ALDH1A1 P00352 4/20 0.34
MEN1 O00255 2/20 0.34
KMT2A Q03164 2/20 0.34
TSHR P16473 1/20 0.34
GAA P10253 1/20 0.34
MAOA P21397 1/20 0.34
MAOB P27338 1/20 0.34
EPHX2 P34913 1/20 0.33
RAB9A P51151 1/20 0.33
PIK3CD O00329 1/20 0.33
MAPT P10636 2/20 0.33
HPGD P15428 1/20 0.33

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
SCHEMBL9621965 1.00 NFKB1 (0.44) NFKB1NFKB2RELAABCB1ALDH1A1
SCHEMBL18045102 0.87 NFKB1 (0.48) NFKB1NFKB2RELAKMT2AGAA
SCHEMBL18045101 0.87 NFKB1 (0.48) NFKB1NFKB2RELAKMT2AGAA
SCHEMBL4906932 0.82 NFKB1 (0.49) NFKB1NFKB2RELAKMT2AGAA
SCHEMBL4906940 0.82 NFKB1 (0.49) NFKB1NFKB2RELAKMT2AGAA
SCHEMBL28596171 0.72 NFKB1 (0.47) NFKB1NFKB2RELAALDH1A1MEN1
SCHEMBL15424788 0.72 NFKB1 (0.50) NFKB1NFKB2RELAABCB1ALDH1A1
SCHEMBL15471468 0.72 NFKB1 (0.50) NFKB1NFKB2RELAABCB1ALDH1A1
SCHEMBL17188583 0.70 ALDH1A1 (0.40) ALDH1A1MEN1KMT2ATSHRGAA
SCHEMBL13267825 0.70 ALDH1A1 (0.40) ALDH1A1MEN1KMT2ATSHRGAA

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-9073966-B2 Inhibition of sweat malodor FIRMENICH SA (CH) 2015-07-07 US disclosed
US-20120244098-A1 INHIBITION OF SWEAT MALODOR FIRMENICH SA (CH) 2012-09-27 US disclosed
EP-1846436-B1 INHIBITION OF SWEAT MALODOUR FIRMENICH & CIE (CH) 2012-09-12 EP disclosed
US-8206692-B2 Inhibition of sweat malodor FIRMENICH SA (CH) 2012-06-26 US disclosed
US-20080025935-A1 INHIBITION OF SWEAT MALODOR FIRMENICH SA (CH) 2008-01-31 US disclosed
EP-1846436-A2 INHIBITION OF SWEAT MALODOUR Firmenich S.A. (CH) 2007-10-24 EP disclosed
WO-2006079934-A2 INHIBITION OF SWEAT MALODOUR FIRMENICH SA (CH) 2006-08-03 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 (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-20120244098-A1 INHIBITION OF SWEAT MALODOR SQOR, MAL2, TST NFKB1 3041/4885NFKB2 2595/4885RELA 2691/4885
US-20080025935-A1 INHIBITION OF SWEAT MALODOR MAL2, SQOR, TST NFKB1 3174/4885NFKB2 2738/4885RELA 2659/4885

“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.