SCHEMBL7766939

SCHEMBL7766939

CN([C@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@@H]1O)S(C)(=O)=O

nearest known ligand 0.69

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KCNE1 P15382 17/20 0.69
KCNQ1 P51787 17/20 0.69
KCNH2 Q12809 1/20 0.55
MEN1 O00255 1/20 0.51
CYP1A2 P05177 1/20 0.51
CYP3A4 P08684 1/20 0.51
CYP2D6 P10635 1/20 0.51
CYP2C19 P33261 1/20 0.51
KMT2A Q03164 1/20 0.51
KCND3 Q9UK17 1/20 0.51
KDM4E B2RXH2 1/20 0.41
ABCB1 P08183 1/20 0.40
ABCC9 O60706 1/20 0.40

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
SCHEMBL7767221 1.00 KCNE1 (0.69) KCNE1KCNQ1KCNH2MEN1CYP1A2
Hydrochloric Acid SCHEMBL11611527 0.85 KCNE1 (0.48) KCNE1KCNQ1MEN1CYP1A2CYP3A4
Hydrochloric Acid SCHEMBL11611521 0.85 KCNE1 (0.48) KCNE1KCNQ1MEN1CYP1A2CYP3A4
Hydrochloric Acid SCHEMBL11611531 0.85 KCNE1 (0.48) KCNE1KCNQ1MEN1CYP1A2CYP3A4
SCHEMBL6934962 0.83 KCNE1 (0.75) KCNE1KCNQ1KCNH2MEN1CYP1A2
SCHEMBL7763690 0.81 KCNE1 (0.73) KCNE1KCNQ1KCNH2MEN1CYP1A2
SCHEMBL7763684 0.81 KCNE1 (0.73) KCNE1KCNQ1KCNH2MEN1CYP1A2
Hydrochloric Acid SCHEMBL11611577 0.80 KCNE1 (0.46) KCNE1KCNQ1MEN1CYP1A2CYP3A4
Hydrochloric Acid SCHEMBL11611574 0.80 KCNE1 (0.46) KCNE1KCNQ1MEN1CYP1A2CYP3A4
SCHEMBL9397665 0.80 KDM4E (0.64) KCNE1KCNQ1MEN1CYP1A2CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1109801-A1 SUBSTITUTED DIHYDROBENZOPYRANS USEFUL AS ANTIARRHYTHMIC AGENTS THE PROCTER & GAMBLE COMPANY (US) 2001-06-27 EP disclosed
WO-2000014084-A1 SUBSTITUTED DIHYDROBENZOPYRANS USEFUL AS ANTIARRHYTHMIC AGENTS THE PROCTER & GAMBLE COMPANY (US) 2000-03-16 WO disclosed