SCHEMBL4731447

SCHEMBL4731447

CC(C)CC1(C(=O)N(Cc2ccc(-c3nn[nH]n3)cc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCNCC1

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PTGDR2 Q9Y5Y4 8/20 0.42
CYP2C8 P10632 3/20 0.42
CYP2C9 P11712 3/20 0.42
CYP2C19 P33261 3/20 0.42
PTGER4 P35408 3/20 0.39
LTB4R2 Q9NPC1 1/20 0.37
MRGPRX4 Q96LA9 1/20 0.37
LDHA P00338 2/20 0.37
LDHB P07195 2/20 0.37
TP53 P04637 1/20 0.36
EPHX2 P34913 1/20 0.36
NR1H4 Q96RI1 1/20 0.36
TACR1 P25103 2/20 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
SCHEMBL4731307 0.78 CETP (0.44) TACR1
SCHEMBL4731572 0.78 PSEN1 (0.39) TACR1
SCHEMBL4728949 0.77 TACR1 (0.35) TP53TACR1
SCHEMBL4732423 0.77 CETP (0.41) TACR1
SCHEMBL4731680 0.77 CETP (0.43) TACR1
SCHEMBL4731354 0.77 TACR1 (0.40) CYP2C19TP53TACR1
SCHEMBL3023285 0.74 PTGER4 (0.44) CYP2C9CYP2C19PTGER4EPHX2NR1H4
SCHEMBL3998806 0.73 TACR1 (0.34) TACR1
SCHEMBL4732645 0.73 CCR2 (0.42) TACR1
SCHEMBL4731791 0.73 CETP (0.40) TACR1

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-2008045564-A2 CARBOXAMIDE COMPOUNDS AND THEIR USE AS ANTAGONISTS OF THE CHEMOKINE CCR2 RECEPTOR EPIX DELAWARE, INC. (US) 2008-04-17 WO claimed