SCHEMBL29952098

SCHEMBL29952098

COc1cccc(C=O)c1OCC(=O)NCC#N

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SRC P12931 1/20 0.50
HSD17B10 Q99714 1/20 0.46
NPSR1 Q6W5P4 1/20 0.45
ACMSD Q8TDX5 1/20 0.44
NFE2L2 Q16236 1/20 0.44
NPC1 O15118 2/20 0.44
RAB9A P51151 1/20 0.44
TLR2 O60603 1/20 0.43
ERN1 O75460 1/20 0.43
TLR1 Q15399 1/20 0.43
TLR6 Q9Y2C9 1/20 0.43
KMT2A Q03164 2/20 0.43
POLB P06746 1/20 0.43
MAPT P10636 1/20 0.42
ALDH1A1 P00352 1/20 0.42
KDM4E B2RXH2 1/20 0.41
HPGD P15428 1/20 0.41
GAA P10253 1/20 0.41
CA1 P00915 1/20 0.40
CA2 P00918 1/20 0.40

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
SCHEMBL2560755 0.90 HSD17B10 (0.49) SRCHSD17B10NPSR1ACMSDNFE2L2
SCHEMBL29952251 0.89 ALDH1A1 (0.43) SRCHSD17B10NPC1RAB9AKMT2A
SCHEMBL2556757 0.88 SRC (0.50) SRCHSD17B10NPSR1ACMSDNFE2L2
SCHEMBL29952197 0.86 ALDH1A1 (0.56) SRCHSD17B10NPSR1NFE2L2NPC1
SCHEMBL2556798 0.84 HSD17B10 (0.53) SRCHSD17B10NPSR1NFE2L2NPC1
SCHEMBL15329904 0.84 MAPT (0.40) RAB9AKMT2APOLBMAPTALDH1A1
SCHEMBL29951271 0.83 PTGDR2 (0.57) HSD17B10NPSR1NPC1RAB9AKMT2A
SCHEMBL2555240 0.83 SRC (0.56) SRCHSD17B10NPSR1NFE2L2NPC1
SCHEMBL20150988 0.83 SRC (0.56) SRCHSD17B10NPSR1NFE2L2NPC1
SCHEMBL15330855 0.83 HPGD (0.55) SRCHSD17B10NPSR1NFE2L2NPC1

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-20220340893-A1 BI-FUNCTIONAL COMPLEXES AND METHODS FOR MAKING AND USING SUCH COMPLEXES NUEVOLUTION A/S (DK) 2022-10-27 US disclosed