SCHEMBL2581913

SCHEMBL2581913

CC(C)(C)N(Cc1cccc(C(F)(F)F)c1F)C(=O)O

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLQ O75417 1/20 0.42
P2RX7 Q99572 7/20 0.41
PTGS2 P35354 2/20 0.40
RIPK1 Q13546 1/20 0.40
AKR1B1 P15121 1/20 0.39
EPHX2 P34913 1/20 0.39
KDM4E B2RXH2 1/20 0.39
ALDH1A1 P00352 1/20 0.39
GAA P10253 1/20 0.39
ATM Q13315 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
FFAR4 Q5NUL3 1/20 0.38
MEN1 O00255 1/20 0.38
HTT P42858 1/20 0.38
KMT2A Q03164 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
LTC4S Q16873 1/20 0.38
UBE2M P61081 1/20 0.38
DCUN1D1 Q96GG9 1/20 0.38

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
SCHEMBL2581524 0.81 P2RX7 (0.44) POLQP2RX7PTGS2KDM4EALDH1A1
SCHEMBL1362694 0.81 MEN1 (0.41) RIPK1KDM4EALDH1A1MEN1HTT
SCHEMBL3617869 0.77 RIPK1 (0.45) P2RX7RIPK1KDM4EALDH1A1TDP1
SCHEMBL23607744 0.76 CXCR2 (0.37) RIPK1KDM4EALDH1A1MEN1HTT
SCHEMBL305056 0.73 PTGS2 (0.57) POLQP2RX7PTGS2AKR1B1EPHX2
SCHEMBL29525642 0.73 PTGS2 (0.57) POLQP2RX7PTGS2AKR1B1EPHX2
SCHEMBL545297 0.73 NR1H2 (0.46) POLQEPHX2GAAMEN1HTT
SCHEMBL1818639 0.73 PTGDR2 (0.39) POLQEPHX2ALDH1A1MEN1HTT
SCHEMBL3759765 0.73 L3MBTL1 (0.36) RIPK1KDM4EALDH1A1GAAMEN1
SCHEMBL5415312 0.72 GABRA1 (0.46) POLQP2RX7AKR1B1EPHX2CD38

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
US-8048907-B2 Receptor antagonists and their methods of use GLAXO GROUP LIMITED (GB) 2011-11-01 US disclosed