SCHEMBL22018041

SCHEMBL22018041

O=C(NCC1CC1)c1cc[n+](CCS(=O)(=O)[O-])nc1

nearest known ligand 0.44

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CA2 P00918 1/20 0.44
POLB P06746 1/20 0.41
MAPK14 Q16539 3/20 0.39
CXCR3 P49682 5/20 0.39
CYP2C9 P11712 2/20 0.39
NAMPT P43490 2/20 0.38
HDAC6 Q9UBN7 3/20 0.38
MLYCD O95822 1/20 0.38
HDAC4 P56524 2/20 0.37
HDAC3 O15379 1/20 0.37
HDAC1 Q13547 1/20 0.37
HDAC7 Q8WUI4 1/20 0.37
HDAC2 Q92769 1/20 0.37
HDAC10 Q969S8 1/20 0.37
HDAC11 Q96DB2 1/20 0.37
HDAC8 Q9BY41 1/20 0.37
HDAC9 Q9UKV0 1/20 0.37
HDAC5 Q9UQL6 1/20 0.37
MAPK11 Q15759 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
SCHEMBL22018046 0.83 LMNA (0.41)
SCHEMBL22018290 0.83 CA12 (0.41) CA2MAPK14NAMPTHDAC6HDAC4
SCHEMBL22017872 0.82 HDAC6 (0.39) MAPK14CYP2C9NAMPTHDAC6MLYCD
SCHEMBL22018040 0.81 KDM4E (0.48) CA2POLBNAMPT
SCHEMBL28634617 0.80 CA2 (0.41) CA2MAPK14HDAC6HDAC2HDAC8
SCHEMBL22018670 0.80 SMN1; SMN2 (0.44) CYP2C9
SCHEMBL22018656 0.80 KMT2A (0.42) CA2MAPK14CYP2C9NAMPTMLYCD
SCHEMBL22018666 0.80 CA2 (0.50) CA2NAMPT
SCHEMBL22018668 0.79 CA2 (0.50) CA2POLBNAMPTHDAC6HDAC2
SCHEMBL22018043 0.77 L3MBTL1 (0.47) CA2MAPK14CYP2C9NAMPT

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-2020099367-A1 HERBICIDAL COMPOUNDS SYNGENTA CROP PROTECTION AG (CH) 2020-05-22 WO disclosed