SCHEMBL11901656

SCHEMBL11901656

CC(C)(C(=O)O)n1cc(C(N[S+]([O-])C(C)(C)C)c2ccc(OCC(F)(F)F)cn2)nn1

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CACNA1I Q9P0X4 4/20 0.42
CACNA1G O43497 2/20 0.42
CACNA1H O95180 2/20 0.42
CNR2 P34972 1/20 0.42
KCNH2 Q12809 1/20 0.42
CYP4F2 P78329 2/20 0.37
CYP4A11 Q02928 2/20 0.37
IDH1 O75874 2/20 0.34
SCN9A Q15858 1/20 0.33
DGAT1 O75907 2/20 0.31
ALDH1A1 P00352 1/20 0.30
ACACB O00763 1/20 0.30
SCN5A Q14524 1/20 0.30

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
SCHEMBL11901652 1.00 CACNA1I (0.42) CACNA1ICACNA1GCACNA1HCNR2KCNH2
SCHEMBL11901659 1.00 CACNA1I (0.42) CACNA1ICACNA1GCACNA1HCNR2KCNH2
SCHEMBL11901645 1.00 CACNA1I (0.42) CACNA1ICACNA1GCACNA1HCNR2KCNH2
SCHEMBL11918407 1.00 CACNA1I (0.42) CACNA1ICACNA1GCACNA1HCNR2KCNH2
SCHEMBL11918435 0.92 CACNA1I (0.42) CACNA1ICACNA1GCACNA1HCNR2KCNH2
SCHEMBL11899532 0.92 CACNA1I (0.42) CACNA1ICACNA1GCACNA1HCNR2KCNH2
SCHEMBL1823083 0.92 CACNA1I (0.42) CACNA1ICACNA1GCACNA1HCNR2KCNH2
SCHEMBL11899533 0.92 CACNA1I (0.42) CACNA1ICACNA1GCACNA1HCNR2KCNH2
SCHEMBL1823086 0.92 CACNA1I (0.42) CACNA1ICACNA1GCACNA1HCNR2KCNH2
SCHEMBL17975591 0.88 CACNA1I (0.41) CACNA1ICACNA1GCACNA1HCNR2KCNH2

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
EP-2493297-B1 HETEROCYCLE AMIDE T-TYPE CALCIUM CHANNEL ANTAGONISTS MERCK SHARP & DOHME (US) 2016-08-17 EP disclosed
US-8987310-B2 Heterocycle amide T-type calcium channel antagonists MERCK SHARP & DOHME CORP. (US) 2015-03-24 US disclosed
US-20120202852-A1 HETEROCYCLE AMIDE T-TYPE CALCIUM CHANNEL ANTAGONISTS MERCK SHARP & DOHME LLC 2012-08-09 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 (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-20120202852-A1 HETEROCYCLE AMIDE T-TYPE CALCIUM CHANNEL ANTAGONISTS CACNA1G, CACNA1H, CACNA1I CACNA1I 3/4885CACNA1G 1/4885CACNA1H 2/4885

“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.