SCHEMBL8243711

SCHEMBL8243711

O=C(NCc1cn(-c2ccc(N3CCOCC3=O)cc2)nn1)C1CC=C(Br)S1

nearest known ligand 0.41

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
F10 P00742 15/20 0.41
MIF P14174 3/20 0.40
CYP1A2 P05177 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
ABCB11 O95342 1/20 0.38
F2 P00734 1/20 0.38
ST14 Q9Y5Y6 1/20 0.38
PTGS2 P35354 1/20 0.36

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
SCHEMBL8243710 0.89 F10 (0.38) F10MIFCYP1A2CYP3A4CYP2D6
SCHEMBL4908284 0.78 F10 (0.62) F10MIFCYP1A2CYP3A4CYP2D6
SCHEMBL1097501 0.74 F10 (0.62) F10MIFCYP3A4CYP2C9ABCB11
SCHEMBL19126463 0.74 F10 (0.44) F10PTGS2
SCHEMBL19144958 0.73 F10 (0.43) F10CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL10313019 0.70 F10 (0.39) F10MIFABCB11F2ST14
SCHEMBL10313039 0.69 F10 (0.44) F10CYP3A4CYP2C9
SCHEMBL7982750 0.68 F10 (0.66) F10CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL4911973 0.67 F10 (0.55) F10MIFCYP1A2CYP3A4CYP2D6
SCHEMBL1096808 0.66 F10 (0.53) F10MIFABCB11F2ST14

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-2007025940-A1 SUBSTITUTED BIARYLS AND THEIR USE AS FACTOR XA INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-03-08 WO disclosed