SCHEMBL7796847

SCHEMBL7796847

CC(C)(C)c1cc(/C=C2/SCCN(CCO)C2=O)cc(C(C)(C)C)c1O

nearest known ligand 0.50

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 9/20 0.48
PTGS1 P23219 6/20 0.48
CYP1A2 P05177 1/20 0.44
CYP2C9 P11712 1/20 0.44
ALOX5 P09917 1/20 0.44
MEN1 O00255 1/20 0.43
ALDH1A1 P00352 1/20 0.43
GAA P10253 1/20 0.43
KMT2A Q03164 1/20 0.43
EEF2K O00418 1/20 0.42
SRC P12931 1/20 0.42

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
SCHEMBL7796849 1.00 PTGS2 (0.48) PTGS2PTGS1CYP1A2CYP2C9ALOX5
SCHEMBL8933259 0.88 PTGS2 (0.50) PTGS2PTGS1CYP1A2CYP2C9ALOX5
SCHEMBL8896290 0.88 PTGS2 (0.50) PTGS2PTGS1CYP1A2CYP2C9ALOX5
SCHEMBL7803504 0.88 PTGS2 (0.50) PTGS2PTGS1CYP1A2CYP2C9ALOX5
SCHEMBL7803503 0.88 PTGS2 (0.50) PTGS2PTGS1CYP1A2CYP2C9ALOX5
SCHEMBL7803500 0.88 PTGS2 (0.50) PTGS2PTGS1CYP1A2CYP2C9ALOX5
SCHEMBL7804512 0.88 PTGS2 (0.46) PTGS2PTGS1CYP1A2CYP2C9ALOX5
SCHEMBL7803511 0.88 PTGS2 (0.46) PTGS2PTGS1CYP1A2CYP2C9ALOX5
SCHEMBL7804510 0.88 PTGS2 (0.46) PTGS2PTGS1CYP1A2CYP2C9ALOX5
SCHEMBL7803507 0.88 PTGS2 (0.46) PTGS2PTGS1CYP1A2CYP2C9ALOX5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20010018437-A1 NOVEL COMPOUNDS AND METHODS FOR TREATING MULTIPLE SCLEROSIS PANETTA JILL (US) 2001-08-30 US disclosed
US-5981523-A ADMINISTERING THIOMORPHOLINONE COMPOUND TO THE PATIENT SUFFERING FROM MULTIPLE SCLEROSIS ELI LILLY AND COMPANY (US) 1999-11-09 US disclosed
EP-0779282-A1 Thiomorpholinone compounds for treating multiple sclerosis ELI LILLY AND COMPANY (US) 1997-06-18 EP 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 (1 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-20010018437-A1 NOVEL COMPOUNDS AND METHODS FOR TREATING MULTIPLE SCLEROSIS TXNRD3, TXNRD2, CTH PTGS2 418/4885PTGS1 363/4885CYP1A2 3670/4885

“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.