SCHEMBL3955474

SCHEMBL3955474

CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(O)=S)CC4)cc3)n2)cc1

nearest known ligand 0.79

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
JAK2 O60674 17/20 0.79
JAK3 P52333 6/20 0.79
HDAC1 Q13547 10/20 0.79
HDAC6 Q9UBN7 3/20 0.67
HDAC3 O15379 2/20 0.67
NCOR1 O75376 2/20 0.67
JAK1 P23458 2/20 0.67
TYK2 P29597 2/20 0.67
HDAC2 Q92769 2/20 0.67
HDAC8 Q9BY41 2/20 0.67
MAPK8 P45983 2/20 0.58
MAPK10 P53779 2/20 0.58
IKBKB O14920 1/20 0.55
CHUK O15111 1/20 0.55

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
SCHEMBL3963198 0.92 JAK2 (0.83) JAK2JAK3HDAC1HDAC6HDAC3
Hydrochloric Acid SCHEMBL3955436 0.91 JAK2 (0.82) JAK2JAK3HDAC1HDAC6HDAC3
SCHEMBL3955468 0.89 JAK2 (0.82) JAK2JAK3HDAC1HDAC6HDAC3
SCHEMBL3957543 0.89 JAK2 (1.00) JAK2JAK3HDAC1HDAC6HDAC3
SCHEMBL3961194 0.88 JAK2 (0.77) JAK2JAK3HDAC1HDAC6HDAC3
SCHEMBL13906570 0.86 JAK2 (0.81) JAK2JAK3HDAC1HDAC6HDAC3
SCHEMBL3956574 0.85 JAK2 (0.75) JAK2JAK3HDAC1HDAC6HDAC3
SCHEMBL13906557 0.85 JAK2 (0.75) JAK2JAK3HDAC1HDAC6HDAC3
SCHEMBL3954757 0.84 JAK2 (0.74) JAK2JAK3HDAC1HDAC6HDAC3
SCHEMBL13906558 0.84 JAK2 (0.73) JAK2JAK3HDAC1HDAC6HDAC3

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
WO-2009029998-A1 RETROMETABOLIC COMPOUNDS CYTOPIA RESEARCH PTY LTD (AU) 2009-03-12 WO claimed
WO-2009029998-A1 RETROMETABOLIC COMPOUNDS CYTOPIA RESEARCH PTY LTD (AU) 2009-03-12 WO disclosed