SCHEMBL18617643

SCHEMBL18617643

O=CCCN1CCc2nc(-c3ccc(OCc4cccc(OC(F)(F)F)c4)cc3)ncc2C1

nearest known ligand 0.47

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
JAK1 P23458 1/20 0.40
CYP19A1 P11511 1/20 0.40
CYP11B1 P15538 1/20 0.40
CYP11B2 P19099 1/20 0.40
MAPT P10636 1/20 0.40
ENPP2 Q13822 3/20 0.39
MRGPRX4 Q96LA9 2/20 0.38
PRMT5 O14744 1/20 0.37
WDR77 Q9BQA1 1/20 0.37
S1PR5 Q9H228 2/20 0.37
STAT3 P40763 1/20 0.36
RIPK1 Q13546 1/20 0.36
MMP2 P08253 1/20 0.36
MMP9 P14780 1/20 0.36
MMP14 P50281 1/20 0.36
ADAM17 P78536 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
SCHEMBL18617070 0.89 S1PR5 (0.36) MAPTS1PR5
SCHEMBL18550156 0.88 S1PR5 (0.47) JAK1CYP19A1CYP11B1CYP11B2ENPP2
SCHEMBL18617641 0.85 S1PR5 (0.39) MAPTS1PR5
SCHEMBL18617598 0.81 TP53 (0.40) MAPTPRMT5WDR77S1PR5
SCHEMBL18617044 0.80 NR4A2 (0.41) PRMT5
SCHEMBL18616831 0.79 GPR119 (0.46) MAPTS1PR5
SCHEMBL18549934 0.79 S1PR5 (0.47) MRGPRX4S1PR5
SCHEMBL18550232 0.78 S1PR5 (0.49) CYP19A1CYP11B1CYP11B2MRGPRX4S1PR5
SCHEMBL18617074 0.78 S1PR5 (0.43) PRMT5WDR77S1PR5
SCHEMBL18549882 0.77 FFAR1 (0.51) MRGPRX4S1PR5

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-2017036978-A1 FUSED HETEROCYCLIC COMPOUNDS AS S1P MODULATORS ABBVIE INC. (US) 2017-03-09 WO disclosed