SCHEMBL4539678

SCHEMBL4539678

CC(C)S(=O)(=O)c1nc(C(F)(F)F)ccc1C(=O)O

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
FEN1 P39748 2/20 0.45
ACLY P53396 2/20 0.39
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
TAS2R14 Q9NYV8 2/20 0.38
TP53 P04637 2/20 0.36
MAPT P10636 2/20 0.36
SMN1; SMN2 Q16637 2/20 0.36
POLB P06746 1/20 0.36
LMNA P02545 1/20 0.36
HRH4 Q9H3N8 1/20 0.36
KDM4E B2RXH2 1/20 0.35
HPGD P15428 1/20 0.35
GAA P10253 1/20 0.34
TXNRD1 Q16881 1/20 0.34
MMP1 P03956 1/20 0.34
MMP2 P08253 1/20 0.34
MMP3 P08254 1/20 0.34
MMP7 P09237 1/20 0.34
MMP9 P14780 1/20 0.34

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
SCHEMBL1498329 0.83 LMNA (0.41) ACLYNPC1RAB9ATAS2R14TP53
SCHEMBL9710189 0.78 ACLY (0.43) ACLYNPC1RAB9ATAS2R14MAPT
SCHEMBL15925007 0.77 FEN1 (0.47) FEN1TP53MAPTSMN1; SMN2POLB
SCHEMBL3035134 0.75 FEN1 (0.42) FEN1ACLYTAS2R14KDM4EHPGD
SCHEMBL148900 0.73 LMNA (0.55) NPC1RAB9ATAS2R14SMN1; SMN2LMNA
SCHEMBL30102436 0.73 LMNA (0.55) NPC1RAB9ATAS2R14SMN1; SMN2LMNA
SCHEMBL4480620 0.72 TAS2R14 (0.46) ACLYNPC1RAB9ATAS2R14LMNA
SCHEMBL8360614 0.72 NPC1 (0.41) ACLYNPC1RAB9ATAS2R14LMNA
SCHEMBL15639327 0.72 TAS2R14 (0.42) ACLYNPC1RAB9ATAS2R14LMNA
SCHEMBL24868103 0.71 TAS2R14 (0.45) ACLYNPC1RAB9ATAS2R14LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140113898-A1 BISARYLSULFONE AND DIALKYLARYLSULFONE COMPOUNDS AS CALCIUM CHANNEL BLOCKERS ZALICUS PHARMACEUTICALS LTD. (US) 2014-04-24 US disclosed
US-20120245137-A1 ARYL SULPHONE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS ZALICUS PHARMACEUTICALS LTD. (CA) 2012-09-27 US disclosed
EP-2477963-A1 ARYL SULPHONE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS Zalicus Pharmaceuticals Ltd. (CA) 2012-07-25 EP disclosed
WO-2012061926-A1 BISARYLSULFONE AND DIALKYLARYLSULFONE COMPOUNDS AS CALCIUM CHANNEL BLOCKERS ZALICUS PHARMACEUTICALS LTD. (CA) 2012-05-18 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-20120245137-A1 ARYL SULPHONE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS CACNA1I, CACNA1G, CACNA1A FEN1 4812/4885ACLY 3885/4885NPC1 1495/4885
US-20140113898-A1 BISARYLSULFONE AND DIALKYLARYLSULFONE COMPOUNDS AS CALCIUM CHANNEL BLOCKERS CACNA1C, CACNA1S, KCNN4 FEN1 4379/4885ACLY 1520/4885NPC1 762/4885

“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.