SCHEMBL3040534

SCHEMBL3040534

CC(C)(C1CCN(C(=O)[C@H](Cc2ccc(C#N)cc2)NS(=O)(=O)C2CC2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CACNA1B Q00975 4/20 0.47
NR1I2 O75469 3/20 0.47
CYP3A4 P08684 2/20 0.47
SETD7 Q8WTS6 3/20 0.42
BRS3 P32247 2/20 0.42
OPRK1 P41145 2/20 0.42
MLNR O43193 1/20 0.42
ADRA2B P18089 1/20 0.42
MLN P12872 1/20 0.41
ADORA2B P29275 1/20 0.41
BDKRB1 P46663 1/20 0.41
F2 P00734 5/20 0.41
FPR1 P21462 4/20 0.39
FPR2 P25090 4/20 0.39
CCR2 P41597 1/20 0.39
F10 P00742 1/20 0.39
PLG P00747 1/20 0.39
ST14 Q9Y5Y6 1/20 0.39

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
SCHEMBL13221520 0.92 CACNA1B (0.50) CACNA1BNR1I2CYP3A4SETD7BRS3
SCHEMBL13221516 0.91 CACNA1B (0.51) CACNA1BNR1I2CYP3A4SETD7BRS3
SCHEMBL3035844 0.91 CACNA1B (0.51) CACNA1BNR1I2CYP3A4SETD7BRS3
SCHEMBL13221542 0.90 CYP3A4 (0.49) CACNA1BNR1I2CYP3A4SETD7BRS3
SCHEMBL15103528 0.90 CYP3A4 (0.49) CACNA1BNR1I2CYP3A4SETD7BRS3
SCHEMBL3136630 0.82 CACNA1B (0.54) CACNA1BNR1I2CYP3A4SETD7BRS3
SCHEMBL13221503 0.82 CACNA1B (0.54) CACNA1BNR1I2CYP3A4SETD7BRS3
SCHEMBL3032381 0.82 CACNA1B (0.52) CACNA1BNR1I2CYP3A4SETD7BRS3
SCHEMBL3041120 0.78 CACNA1B (0.53) CACNA1BNR1I2CYP3A4F2
SCHEMBL13221557 0.78 CACNA1B (0.56) CACNA1BNR1I2CYP3A4F2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2205083-B1 Substituted aryl sulfone derivatives as calcium channel blockers MERCK SHARP & DOHME (US) 2013-07-17 EP claimed
US-8304434-B2 Substituted aryl sulfone derivatives as calcium channel blockers MERCK SHARP & DOHME CORP. (US) 2012-11-06 US claimed
US-20100210620-A1 Substituted Aryl Sulfone Derivatives as Calcium Channel Blockers SCHERING CORPORATION 2010-08-19 US claimed
EP-2205083-A1 SUBSTITUTED ARYL SULFONE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS Merck Sharp & Dohme Corp. (US) 2010-07-14 EP claimed
WO-2009045382-A1 SUBSTITUTED ARYL SULFONE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS MERCK & CO., INC. (US) 2009-04-09 WO claimed
EP-2205083-B1 Substituted aryl sulfone derivatives as calcium channel blockers MERCK SHARP & DOHME (US) 2013-07-17 EP disclosed
US-20130040932-A1 SUBSTITUTED ARYL SULFONE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS NEUROMED PHARMACEUTICALS LTD. (CA) 2013-02-14 US disclosed
US-20130040932-A1 SUBSTITUTED ARYL SULFONE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS NEUROMED PHARMACEUTICALS LTD. (CA) 2013-02-14 US disclosed
US-8304434-B2 Substituted aryl sulfone derivatives as calcium channel blockers MERCK SHARP & DOHME CORP. (US) 2012-11-06 US disclosed
US-8304434-B2 Substituted aryl sulfone derivatives as calcium channel blockers MERCK SHARP & DOHME CORP. (US) 2012-11-06 US disclosed
US-20100210620-A1 Substituted Aryl Sulfone Derivatives as Calcium Channel Blockers SCHERING CORPORATION 2010-08-19 US disclosed
US-20100210620-A1 Substituted Aryl Sulfone Derivatives as Calcium Channel Blockers SCHERING CORPORATION 2010-08-19 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-20100210620-A1 Substituted Aryl Sulfone Derivatives as Calcium Channel Blockers TRPV1, TRPA1, CACNA1D CACNA1B 23/4885NR1I2 765/4885CYP3A4 939/4885
US-20130040932-A1 SUBSTITUTED ARYL SULFONE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS TRPV1, TRPA1, CACNA1D CACNA1B 23/4885NR1I2 765/4885CYP3A4 939/4885

“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.