SCHEMBL13070484

SCHEMBL13070484

C[C@H]1C[C@@H](c2ncc(-c3ccc(Br)cc3)[nH]2)N(C)C1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK13 O15264 1/20 0.44
MAPK12 P53778 1/20 0.44
MAPK11 Q15759 1/20 0.44
MAPK14 Q16539 1/20 0.44
TRPV1 Q8NER1 1/20 0.36
CYP2C9 P11712 2/20 0.35
KCNH2 Q12809 2/20 0.35
KMT2A Q03164 1/20 0.35
PTGES O14684 1/20 0.34
HDAC1 Q13547 1/20 0.34
NR1I2 O75469 1/20 0.34
ABCB11 O95342 1/20 0.34
CYP3A4 P08684 1/20 0.34
OPRK1 P41145 1/20 0.34
PRCP P42785 3/20 0.33
KDM4E B2RXH2 2/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
SCN10A Q9Y5Y9 1/20 0.32
TTK P33981 2/20 0.32
GSK3B P49841 1/20 0.32

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
SCHEMBL1314945 0.82 CYP2C9 (0.43) MAPK13MAPK12MAPK11MAPK14CYP2C9
SCHEMBL9980188 0.78 MAPK13 (0.48) MAPK13MAPK12MAPK11MAPK14CYP2C9
SCHEMBL15274610 0.78 MAPK13 (0.48) MAPK13MAPK12MAPK11MAPK14CYP2C9
SCHEMBL15747168 0.77 CYP2C9 (0.45) MAPK13MAPK12MAPK11MAPK14CYP2C9
SCHEMBL1317926 0.77 CYP2C9 (0.45) MAPK13MAPK12MAPK11MAPK14CYP2C9
SCHEMBL1317924 0.77 CYP2C9 (0.45) MAPK13MAPK12MAPK11MAPK14CYP2C9
SCHEMBL15395786 0.75 MAPK13 (0.47) MAPK13MAPK12MAPK11MAPK14TRPV1
SCHEMBL18501415 0.75 MAPK13 (0.47) MAPK13MAPK12MAPK11MAPK14TRPV1
SCHEMBL18534591 0.74 KMT2A (0.35) KMT2AKDM4ESMN1; SMN2
SCHEMBL15346266 0.74 MAPK13 (0.55) MAPK13MAPK12MAPK11MAPK14TRPV1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2010132601-A1 ANTIVIRAL COMPOUNDS GILEAD SCIENCES, INC. (US) 2010-11-18 WO disclosed