SCHEMBL2812285

SCHEMBL2812285

COc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)Oc4cncnc4)CC(N)C3)cc2)c(C(F)(F)F)c1

nearest known ligand 0.36

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.36
P2RX7 Q99572 1/20 0.36
ALDH1A1 P00352 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
EPHX2 P34913 6/20 0.35
BDKRB1 P46663 2/20 0.35
PTPN7 P35236 2/20 0.35
DUSP3 P51452 2/20 0.35
HDAC3 O15379 1/20 0.34
HDAC4 P56524 1/20 0.34
HDAC1 Q13547 1/20 0.34
HDAC6 Q9UBN7 1/20 0.34
HPGDS O60760 1/20 0.33

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
Trifluoroacetic Acid SCHEMBL2787349 0.97 POLB (0.35) POLBP2RX7ALDH1A1L3MBTL1EPHX2
SCHEMBL2810276 0.93 P2RX7 (0.38) POLBP2RX7ALDH1A1L3MBTL1EPHX2
SCHEMBL2808204 0.93 P2RX7 (0.39) POLBP2RX7ALDH1A1L3MBTL1EPHX2
SCHEMBL13166000 0.91 BDKRB1 (0.44) POLBP2RX7ALDH1A1L3MBTL1EPHX2
SCHEMBL2813227 0.90 POLB (0.35) POLBP2RX7ALDH1A1L3MBTL1EPHX2
SCHEMBL2787448 0.89 L3MBTL1 (0.36) POLBP2RX7ALDH1A1L3MBTL1EPHX2
SCHEMBL2788425 0.89 EPHX2 (0.41) POLBP2RX7ALDH1A1L3MBTL1EPHX2
SCHEMBL2786358 0.89 P2RX7 (0.39) POLBP2RX7ALDH1A1L3MBTL1EPHX2
SCHEMBL2809672 0.89 P2RX7 (0.37) POLBP2RX7ALDH1A1L3MBTL1EPHX2
SCHEMBL2808220 0.88 P2RX7 (0.40) POLBP2RX7ALDH1A1L3MBTL1EPHX2

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-2010097374-A1 COMPOUNDS FOR USE AS BRADYKININ B1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-02 WO disclosed