SCHEMBL2714397

SCHEMBL2714397

C[C@@H](N[S+]([O-])C(C)(C)C)c1ccc(OCC(F)(F)F)nc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
L3MBTL1 Q9Y468 1/20 0.40
IDH1 O75874 1/20 0.39
EPHX2 P34913 4/20 0.39
CYP2C9 P11712 2/20 0.39
CYP2C19 P33261 2/20 0.39
CYP2J2 P51589 1/20 0.39
POLB P06746 1/20 0.36
MAPK1 P28482 1/20 0.36
MGAT2 Q10469 3/20 0.35
MAPT P10636 2/20 0.35
TRPV3 Q8NET8 1/20 0.35
CACNA1G O43497 1/20 0.34
CACNA1H O95180 1/20 0.34
CNR2 P34972 1/20 0.34
KCNH2 Q12809 1/20 0.34
CACNA1I Q9P0X4 1/20 0.34
CYP1A2 P05177 1/20 0.33
CYP17A1 P05093 1/20 0.33
SCN5A Q14524 3/20 0.32
SCN9A Q15858 3/20 0.32

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
SCHEMBL28013084 1.00 L3MBTL1 (0.40) L3MBTL1IDH1EPHX2CYP2C9CYP2C19
SCHEMBL2717681 1.00 L3MBTL1 (0.40) L3MBTL1IDH1EPHX2CYP2C9CYP2C19
SCHEMBL2717684 1.00 L3MBTL1 (0.40) L3MBTL1IDH1EPHX2CYP2C9CYP2C19
SCHEMBL2714370 0.93 IDH1 (0.34) L3MBTL1IDH1EPHX2CYP2C9CYP2C19
SCHEMBL2715490 0.93 IDH1 (0.34) L3MBTL1IDH1EPHX2CYP2C9CYP2C19
SCHEMBL2715488 0.93 IDH1 (0.34) L3MBTL1IDH1EPHX2CYP2C9CYP2C19
SCHEMBL28389590 0.93 IDH1 (0.34) L3MBTL1IDH1EPHX2CYP2C9CYP2C19
SCHEMBL28389358 0.90 CNR2 (0.33) L3MBTL1IDH1EPHX2CYP2C9CYP2C19
SCHEMBL2714569 0.90 CNR2 (0.33) L3MBTL1IDH1EPHX2CYP2C9CYP2C19
SCHEMBL2714573 0.90 CNR2 (0.33) L3MBTL1IDH1EPHX2CYP2C9CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2841435-B1 PYRROLOPYRIDINONE DERIVATIVES AS TTX-S BLOCKERS RAQUALIA PHARMA INC (JP) 2017-09-06 EP disclosed
EP-2630122-B1 ARYLAMIDE DERIVATIVES AS TTX-S BLOCKERS RAQUALIA PHARMA INC (JP) 2016-11-30 EP disclosed
US-9302991-B2 Arylamide derivatives as TTX-S blockers RAQUALIA PHARMA INC. (JP) 2016-04-05 US disclosed
US-9187475-B2 Pyrrolopyridinone derivatives as TTX-S blockers RAQUALIA PHARMA INC. (JP) 2015-11-17 US disclosed
US-20150094306-A1 PYRROLOPYRIDINONE DERIVATIVES AS TTX-S BLOCKERS RAQUALIA PHARMA INC. (JP) 2015-04-02 US disclosed
EP-2841435-A1 PYRROLOPYRIDINONE DERIVATIVES AS TTX-S BLOCKERS RaQualia Pharma Inc (JP) 2015-03-04 EP disclosed
US-20140336377-A1 ARYLAMIDE DERIVATIVES AS TTX-S BLOCKERS RAQUALIA PHARMA INC. (JP) 2014-11-13 US disclosed
WO-2013161312-A1 PYRROLOPYRIDINONE DERIVATIVES AS TTX-S BLOCKERS RAQUALIA PHARMA INC. (JP) 2013-10-31 WO disclosed
EP-2630122-A1 ARYLAMIDE DERIVATIVES AS TTX-S BLOCKERS RaQualia Pharma Inc (JP) 2013-08-28 EP disclosed
WO-2012053186-A1 ARYLAMIDE DERIVATIVES AS TTX-S BLOCKERS RAQUALIA PHARMA INC. (JP) 2012-04-26 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-20150094306-A1 PYRROLOPYRIDINONE DERIVATIVES AS TTX-S BLOCKERS SCN5A, SCN1B, SCN1A L3MBTL1 3283/4885IDH1 1552/4885EPHX2 3835/4885
US-20140336377-A1 ARYLAMIDE DERIVATIVES AS TTX-S BLOCKERS SCN2B, SCN1B, SCN2A L3MBTL1 2429/4885IDH1 1869/4885EPHX2 2460/4885

“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.