SCHEMBL1063145

SCHEMBL1063145

CC(C)(C)[S@@+]([O-])NCCc1ccc(OCC(F)(F)F)cn1

nearest known ligand 0.34

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CACNA1I Q9P0X4 3/20 0.34
CACNA1G O43497 2/20 0.34
CACNA1H O95180 2/20 0.34
KCNH2 Q12809 2/20 0.34
CNR2 P34972 2/20 0.34
CARM1 Q86X55 1/20 0.33
PRMT6 Q96LA8 1/20 0.33
ALDH1A1 P00352 1/20 0.32
ACACB O00763 1/20 0.31
CYP1A2 P05177 2/20 0.31
CYP2C19 P33261 2/20 0.31
HTR2A P28223 1/20 0.31
HTR2C P28335 1/20 0.31
HTR2B P41595 1/20 0.31
HCRTR1 O43613 1/20 0.31
HCRTR2 O43614 1/20 0.31
SCN9A Q15858 1/20 0.31
CYP2C9 P11712 2/20 0.30
NPC1 O15118 1/20 0.30
RAB9A P51151 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
SCHEMBL1063146 1.00 CACNA1I (0.34) CACNA1ICACNA1GCACNA1HKCNH2CNR2
SCHEMBL22265161 0.82 CARM1 (0.43) KCNH2CARM1PRMT6ALDH1A1CYP1A2
SCHEMBL3038288 0.81 L3MBTL1 (0.33)
SCHEMBL3238372 0.79 DAO (0.36) KCNH2HTR2AHTR2C
SCHEMBL1063142 0.72 CACNA1I (0.51) CACNA1ICACNA1GCACNA1HKCNH2CNR2
SCHEMBL3879174 0.72 ALDH1A1 (0.41) CACNA1ICACNA1GCACNA1HKCNH2CNR2
SCHEMBL14211870 0.72 CACNA1I (0.40) CACNA1ICACNA1GCACNA1HKCNH2CNR2
SCHEMBL16935058 0.71 HRH3 (0.34) KCNH2ALDH1A1CYP1A2NPC1RAB9A
Hydrochloric Acid SCHEMBL1867868 0.71 MAOB (0.41) CACNA1ICACNA1GCACNA1HKCNH2CNR2
SCHEMBL1062849 0.70 CACNA1I (0.43) CACNA1ICACNA1GCACNA1HKCNH2CNR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2010493-B1 PYRIDYL AMIDE T-TYPE CALCIUM CHANNEL ANTAGONISTS MERCK SHARP & DOHME (US) 2016-01-27 EP disclosed
US-8263627-B2 Pyridyl amide T-type calcium channel antagonists MERCK SHARP & DOHME CORP. (US) 2012-09-11 US disclosed
US-20110112064-A1 Pyridyl Amide T-Type Calcium Channel Antagonists MERCK SHARP & DOHME CORP. (US) 2011-05-12 US disclosed
US-7875636-B2 2-(4-isopropenylphenyl)-N-[(1R)-1-(5-(2,2,2-trifluoroethoxy)pyridin-2-yl)ethyl]acetamide; epilepsy, pain, neuropathic pain, schizophrenia, Parkinson's disease, depression, anxiety, sleep disorders, psychosis, schizophrenia, cardiac arrhythmia and hypertension MERCK SHARP & DOHME CORP. (US) 2011-01-25 US disclosed
US-20090275550-A1 Pyridyl Amide T-Type Calcium Channel Antagonists MERCK SHARP & DOHME LLC 2009-11-05 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-20110112064-A1 Pyridyl Amide T-Type Calcium Channel Antagonists CACNA1G, CACNA1H, CACNA1I CACNA1I 3/4885CACNA1G 1/4885CACNA1H 2/4885
US-20090275550-A1 Pyridyl 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.