SCHEMBL2881434

SCHEMBL2881434

COc1cc(OC)cc(C(=O)NCC2(F)CCN(CC(=O)N3COCC3(C)C)CC2)c1

nearest known ligand 0.46

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 16/20 0.46
NPC1 O15118 1/20 0.45
CACNA1G O43497 2/20 0.43
KDM4E B2RXH2 1/20 0.42
ALDH1A1 P00352 1/20 0.42
TP53 P04637 1/20 0.42
POLB P06746 1/20 0.42
ALOX15 P16050 1/20 0.42
MAPT P10636 1/20 0.42
SCN5A Q14524 1/20 0.41
CACNA1I Q9P0X4 1/20 0.41

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
SCHEMBL2887133 0.94 KCNH2 (0.50) KCNH2NPC1CACNA1GSCN5ACACNA1I
SCHEMBL2882588 0.92 KCNH2 (0.47) KCNH2NPC1CACNA1GKDM4EALDH1A1
SCHEMBL2887640 0.87 KCNH2 (0.58) KCNH2SCN5ACACNA1I
SCHEMBL2885565 0.86 KCNH2 (0.49) KCNH2NPC1CACNA1GKDM4EALDH1A1
SCHEMBL14708777 0.85 KCNH2 (0.43) KCNH2CACNA1GSCN5ACACNA1I
SCHEMBL2889694 0.83 KCNH2 (0.52) KCNH2CACNA1GSCN5ACACNA1I
SCHEMBL2889574 0.81 KCNH2 (0.46) KCNH2NPC1CACNA1GKDM4EALDH1A1
SCHEMBL14708773 0.79 KDM4E (0.45) KCNH2NPC1CACNA1GKDM4EALDH1A1
SCHEMBL2888028 0.78 KCNH2 (0.57) KCNH2SCN5ACACNA1I
SCHEMBL14693997 0.76 KCNH2 (0.50) KCNH2NPC1CACNA1GSCN5ACACNA1I

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
US-8501773-B2 4-fluoro-piperidine T-type calcium channel antagonists MERCK SHARP & DOHME CORP. (US) 2013-08-06 US claimed
EP-1901746-B1 4-FLUORO-PIPERIDINE T-TYPE CALCIUM CHANNEL ANTAGONISTS MERCK SHARP & DOHME (US) 2013-02-20 EP claimed
US-20100216841-A1 4-Fluoro-Piperidine T-Type Calcium Channel Antagonists MERCK SHARP & DOHME LLC 2010-08-26 US claimed
EP-1901746-A2 4-FLUORO-PIPERIDINE T-TYPE CALCIUM CHANNEL ANTAGONISTS Merck & Co., Inc. (US) 2008-03-26 EP claimed
WO-2007002884-A2 4-FLUORO-PIPERIDINE T-TYPE CALCIUM CHANNEL ANTAGONISTS MERCK & CO., INC. (US) 2007-01-04 WO claimed
US-8501773-B2 4-fluoro-piperidine T-type calcium channel antagonists MERCK SHARP & DOHME CORP. (US) 2013-08-06 US disclosed
US-8501773-B2 4-fluoro-piperidine T-type calcium channel antagonists MERCK SHARP & DOHME CORP. (US) 2013-08-06 US disclosed
US-8501773-B2 4-fluoro-piperidine T-type calcium channel antagonists MERCK SHARP & DOHME CORP. (US) 2013-08-06 US disclosed
EP-1901746-B1 4-FLUORO-PIPERIDINE T-TYPE CALCIUM CHANNEL ANTAGONISTS MERCK SHARP & DOHME (US) 2013-02-20 EP disclosed
US-20100216841-A1 4-Fluoro-Piperidine T-Type Calcium Channel Antagonists MERCK SHARP & DOHME LLC 2010-08-26 US disclosed
US-20100216841-A1 4-Fluoro-Piperidine T-Type Calcium Channel Antagonists MERCK SHARP & DOHME LLC 2010-08-26 US disclosed
US-20100216841-A1 4-Fluoro-Piperidine T-Type Calcium Channel Antagonists MERCK SHARP & DOHME LLC 2010-08-26 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-20100216841-A1 4-Fluoro-Piperidine T-Type Calcium Channel Antagonists CACNA1G, CACNA1I, CACNA1H KCNH2 38/4885NPC1 870/4885CACNA1G 1/4885

“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.