SCHEMBL2789995

SCHEMBL2789995

COc1ccc(Oc2ccc(CNC(=O)C3(N)CCC(OC(=O)C(F)(F)F)C3)cc2)c(C(F)(F)F)c1

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 8/20 0.40
L3MBTL1 Q9Y468 1/20 0.39
P2RX7 Q99572 1/20 0.39
CCR2 P41597 1/20 0.37
POLB P06746 1/20 0.37
PTPN7 P35236 2/20 0.36
DUSP3 P51452 2/20 0.36
PDE4A P27815 2/20 0.36
PDE4B Q07343 2/20 0.36
PDE4C Q08493 2/20 0.36
PDE4D Q08499 2/20 0.36
ALDH1A1 P00352 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
DDR2 Q16832 1/20 0.36
HDAC3 O15379 1/20 0.36
HDAC4 P56524 1/20 0.36
HDAC1 Q13547 1/20 0.36
HDAC6 Q9UBN7 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
SCHEMBL2789690 0.95 L3MBTL1 (0.42) EPHX2L3MBTL1P2RX7POLBPTPN7
Trifluoroacetic Acid SCHEMBL2788167 0.91 EPHX2 (0.41) EPHX2L3MBTL1P2RX7CCR2
Trifluoroacetic Acid SCHEMBL2789992 0.86 P2RX7 (0.41) EPHX2L3MBTL1P2RX7CCR2PTPN7
SCHEMBL2549180 0.85 L3MBTL1 (0.45) EPHX2L3MBTL1P2RX7POLBPTPN7
Trifluoroacetic Acid SCHEMBL2789689 0.84 P2RX7 (0.42) EPHX2L3MBTL1P2RX7POLBPTPN7
Trifluoroacetic Acid SCHEMBL2541472 0.83 HDAC3 (0.43) EPHX2L3MBTL1PTPN7DUSP3HDAC3
SCHEMBL2807969 0.81 L3MBTL1 (0.41) EPHX2L3MBTL1P2RX7POLBPTPN7
SCHEMBL13165651 0.81 MAPT (0.45) EPHX2L3MBTL1P2RX7POLBPTPN7
SCHEMBL2787523 0.80 L3MBTL1 (0.43) EPHX2L3MBTL1P2RX7POLBPTPN7
Trifluoroacetic Acid SCHEMBL2812299 0.80 EPHX2 (0.41) EPHX2L3MBTL1PTPN7DUSP3HDAC3

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