SCHEMBL21171817

SCHEMBL21171817

N=C(N)NCCCOC(=O)OCc1ccc2ccccc2c1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TGM2 P21980 1/20 0.43
KDM4E B2RXH2 2/20 0.41
SLC1A3 P43003 1/20 0.40
SLC1A2 P43004 1/20 0.40
SLC1A1 P43005 1/20 0.40
PLAU P00749 1/20 0.39
TACR1 P25103 1/20 0.39
MC4R P32245 3/20 0.39
MC3R P41968 3/20 0.39
MC1R Q01726 3/20 0.39
MAPT P10636 2/20 0.38
HTT P42858 1/20 0.38
HDAC3 O15379 1/20 0.38
HDAC4 P56524 1/20 0.38
HDAC1 Q13547 1/20 0.38
HDAC7 Q8WUI4 1/20 0.38
HDAC2 Q92769 1/20 0.38
HDAC10 Q969S8 1/20 0.38
HDAC11 Q96DB2 1/20 0.38
HDAC8 Q9BY41 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
SCHEMBL21533746 0.85 HTT (0.49) TGM2MAPTHTTTSHRSMN1; SMN2
SCHEMBL21172134 0.83 HDAC3 (0.39) TGM2KDM4EHDAC3HDAC4HDAC1
SCHEMBL24820212 0.83 PLAU (0.47) TGM2SLC1A3SLC1A2SLC1A1PLAU
SCHEMBL21171793 0.78 F2 (0.43) SLC1A3SLC1A2SLC1A1PLAUTACR1
SCHEMBL21172160 0.78 IDO1 (0.44) TGM2SLC1A3SLC1A2SLC1A1PLAU
SCHEMBL21172153 0.77 HDAC3 (0.43) KDM4EHDAC3HDAC4HDAC1HDAC7
SCHEMBL21172147 0.77 MMP2 (0.46) KDM4EHTTHDAC3HDAC4HDAC1
SCHEMBL21171990 0.75 HDAC1 (0.50) PLAUMC4RMC3RMC1RHDAC1
SCHEMBL21171993 0.75 VNN1 (0.49) KDM4EMC4RMC3RMC1RHDAC3
SCHEMBL21171997 0.75 CYP1A2 (0.40) TGM2SLC1A3SLC1A2SLC1A1TACR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11353461-B2 Methods of enhancing MS detection of tagged glycans WATERS TECHNOLOGIES CORPORATION (US) 2022-06-07 US disclosed
US-20190219587-A1 METHODS OF ENHANCING MS DETECTION OF TAGGED GLYCANS WATERS TECHNOLOGIES CORPORATION 2019-07-18 US disclosed