SCHEMBL9700054

SCHEMBL9700054

C[S+]([O-])c1ccc(-c2nc3n(c2-c2ccncc2)CCCC3)cc1

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PDE10A Q9Y233 1/20 0.52
TGFBR1 P36897 5/20 0.42
CSNK1D P48730 2/20 0.39
CSNK1E P49674 2/20 0.39
MAPK13 O15264 3/20 0.39
MAPK12 P53778 3/20 0.39
MAPK11 Q15759 3/20 0.39
MAPK14 Q16539 3/20 0.39
HPGD P15428 3/20 0.38
SMN1; SMN2 Q16637 2/20 0.38
KDM4E B2RXH2 2/20 0.38
CYP3A4 P08684 1/20 0.38
ALOX15 P16050 1/20 0.38
HSD17B10 Q99714 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
ATM Q13315 1/20 0.38
NPC1 O15118 2/20 0.37
RAB9A P51151 2/20 0.37
ALDH1A1 P00352 2/20 0.36
THRB P10828 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
SCHEMBL6581572 0.96 PDE10A (0.55) PDE10ATGFBR1CSNK1DCSNK1EMAPK13
SCHEMBL9700071 0.96 PDE10A (0.55) PDE10ATGFBR1CSNK1DCSNK1EMAPK13
SCHEMBL7374930 0.84 PDE10A (0.53) PDE10ATGFBR1CSNK1DCSNK1EMAPK13
SCHEMBL27310627 0.82 PDE10A (0.46) PDE10ATGFBR1CSNK1DCSNK1EMAPK13
SCHEMBL9700043 0.81 TGFBR1 (0.60) PDE10ATGFBR1CSNK1DCSNK1EMAPK13
SCHEMBL9436323 0.81 TGFBR1 (0.63) PDE10ATGFBR1CSNK1DCSNK1EMAPK13
SCHEMBL9700092 0.81 PDE10A (0.56) PDE10ATGFBR1CSNK1DCSNK1EMAPK13
SCHEMBL9271797 0.78 MAPK14 (0.38) PDE10ACSNK1DCSNK1EMAPK13MAPK12
SCHEMBL9199906 0.77 PDE10A (0.57) PDE10ATGFBR1CSNK1DCSNK1EMAPK13
SCHEMBL7343693 0.77 TGFBR1 (0.65) PDE10ATGFBR1CSNK1DCSNK1EMAPK13

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5145858-A Antiinflammatory SMITHKLINE BEECHAM CORP. (US) 1992-09-08 US disclosed
US-5002941-A Antiarthritic agents, arachidonic acid metabolism SMITHKLINE BEECHAM CORPORATION (US) 1991-03-26 US disclosed
WO-1990003789-A1 PYRROLO[1,2-a]IMIDAZOLE AND IMIDAZO[1,2-a]PYRIDINE DERIVATIVES AND THEIR USE AS 5-LYPOXYGENASE PATHWAY INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 1990-04-19 WO disclosed
EP-0364204-A1 Pyrrolo[1,2-a]imidazole and imidazo[1,2-a]pyridine derivatives and their use as 5-lipoxygenase pathway inhibitors SMITHKLINE BEECHAM CORPORATION (US) 1990-04-18 EP disclosed