SCHEMBL25100769

SCHEMBL25100769

CCOc1ccc2c(c1)c(CCNC(C)=O)cn2C

nearest known ligand 0.78

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 13/20 0.78
MTNR1B P49286 9/20 0.78
NQO2 P16083 1/20 0.78
KMT2A Q03164 2/20 0.54
SPR P35270 1/20 0.54
HDAC3 O15379 2/20 0.53
HDAC6 Q9UBN7 2/20 0.53
MEN1 O00255 1/20 0.53
AKR1C3 P42330 1/20 0.52
ROCK1 Q13464 1/20 0.51
HDAC4 P56524 1/20 0.49
HDAC1 Q13547 1/20 0.49
HDAC7 Q8WUI4 1/20 0.49
HDAC2 Q92769 1/20 0.49
HDAC8 Q9BY41 1/20 0.49
HDAC9 Q9UKV0 1/20 0.49

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
SCHEMBL5144427 0.88 MTNR1A (1.00) MTNR1AMTNR1BNQO2KMT2ASPR
SCHEMBL31543637 0.81 SPR (0.73) MTNR1AMTNR1BNQO2SPRHDAC3
SCHEMBL31543647 0.81 SPR (0.73) MTNR1AMTNR1BNQO2SPRHDAC3
SCHEMBL21614281 0.81 ADRB2 (0.55) MTNR1AMTNR1BNQO2KMT2ASPR
SCHEMBL8143092 0.80 MTNR1A (0.81) MTNR1AMTNR1BNQO2
SCHEMBL20307238 0.79 HDAC3 (0.58) MTNR1AMTNR1BNQO2HDAC3HDAC6
SCHEMBL12720755 0.79 SPR (0.69) MTNR1AMTNR1BNQO2KMT2ASPR
SCHEMBL8712203 0.78 MTNR1A (0.61) MTNR1AMTNR1BNQO2
SCHEMBL6761760 0.78 MTNR1A (0.69) MTNR1AMTNR1BNQO2KMT2ASPR
SCHEMBL4509981 0.77 NQO2 (0.64) MTNR1AMTNR1BNQO2KMT2AHDAC3

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-2023028350-A1 THERAPEUTIC COMPOSITIONS AND RELATED METHODS BOYCE THOMPSON INSTITUTE FOR PLANT RESEARCH, INC. (US) 2023-03-02 WO disclosed