SCHEMBL725832

SCHEMBL725832

CC1(C)COc2c(-c3ccn[nH]c3=O)cc(C=Cc3ccc(NS(C)(=O)=O)cc3)cc21

nearest known ligand 0.36

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALOX5 P09917 2/20 0.34
PTGS1 P23219 2/20 0.34
PTGS2 P35354 2/20 0.34
PIP4K2A P48426 5/20 0.34
PIP4K2B P78356 4/20 0.34
PIP4K2C Q8TBX8 2/20 0.34
CYP3A4 P08684 1/20 0.34
TDP2 O95551 1/20 0.33
IKBKB O14920 2/20 0.32
CHUK O15111 2/20 0.32
PRF1 P14222 1/20 0.32
BRD4 O60885 1/20 0.32
PDPK1 O15530 1/20 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
SCHEMBL725831 1.00 ALOX5 (0.34) ALOX5PTGS1PTGS2PIP4K2APIP4K2B
SCHEMBL6832582 0.86 PTGS1 (0.36) ALOX5PTGS1PTGS2
SCHEMBL2745819 0.84 CYP3A4 (0.43) PIP4K2APIP4K2BCYP3A4PRF1BRD4
SCHEMBL2745821 0.84 CYP3A4 (0.43) PIP4K2APIP4K2BCYP3A4PRF1BRD4
SCHEMBL2128431 0.83 CYP3A4 (0.49) ALOX5PTGS1PTGS2PIP4K2APIP4K2B
SCHEMBL1543810 0.83 CYP3A4 (0.49) ALOX5PTGS1PTGS2PIP4K2APIP4K2B
SCHEMBL2745732 0.81 CYP3A4 (0.38) ALOX5PTGS1PTGS2PIP4K2APIP4K2B
SCHEMBL2745734 0.81 CYP3A4 (0.38) ALOX5PTGS1PTGS2PIP4K2APIP4K2B
SCHEMBL1542782 0.80 CYP3A4 (0.37) ALOX5PTGS1PTGS2PIP4K2APIP4K2B
SCHEMBL2128776 0.80 CYP3A4 (0.37) ALOX5PTGS1PTGS2PIP4K2APIP4K2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100158860-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS STEINER SANDRA 2010-06-24 US claimed
US-8178547-B2 Heterocyclic antiviral compounds ROCHE PALO ALTO LLC (US) 2012-05-15 US disclosed
US-8158803-B2 Heterocyclic antiviral compounds ROCHE PALO ALTO LLC (US) 2012-04-17 US disclosed
EP-2421831-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS F. Hoffmann-La Roche AG (CH) 2012-02-29 EP disclosed
EP-2379534-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS F. Hoffmann-La Roche AG (CH) 2011-10-26 EP disclosed
WO-2010122082-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2010-10-28 WO disclosed
US-20100272677-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS LEE EUN KYUNG 2010-10-28 US disclosed
WO-2010072598-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2010-07-01 WO disclosed
US-20100158860-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS STEINER SANDRA 2010-06-24 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-20100272677-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS POLR2A, EIF2AK2, RRM2B ALOX5 3133/4885PTGS1 1315/4885PTGS2 2288/4885
US-20100158860-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS RFC1, RRP1B, RRBP1 ALOX5 3874/4885PTGS1 1895/4885PTGS2 4240/4885

“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.