SCHEMBL14308477

SCHEMBL14308477

O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCc1ccc(CO)cc1

nearest known ligand 0.72

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CA12 O43570 7/20 0.72
CA1 P00915 7/20 0.72
CA2 P00918 7/20 0.72
CA9 Q16790 7/20 0.72
TDP1 Q9NUW8 5/20 0.64
ITGB1 P05556 1/20 0.61
ITGA4 P13612 1/20 0.61
PLCD1 P51178 1/20 0.55
MEN1 O00255 1/20 0.55
ABL1 P00519 1/20 0.55
LMNA P02545 1/20 0.55
PKM P14618 1/20 0.55
IDE P14735 1/20 0.55
MAPK1 P28482 1/20 0.55
KMT2A Q03164 1/20 0.55
RIN1 Q13671 1/20 0.55
L3MBTL1 Q9Y468 1/20 0.55
HLCS P50747 1/20 0.54
CAPN1 P07384 2/20 0.53

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
SCHEMBL13557760 0.89 CA12 (0.65) CA12CA1CA2CA9TDP1
SCHEMBL18779801 0.89 TDP1 (0.78) CA12CA1CA2CA9TDP1
SCHEMBL12807414 0.87 CA12 (0.75) CA12CA1CA2CA9TDP1
SCHEMBL6372736 0.87 CA12 (0.79) CA12CA1CA2CA9TDP1
SCHEMBL9412855 0.87 CA12 (0.75) CA12CA1CA2CA9TDP1
SCHEMBL7849030 0.87 HLCS (0.73) CA12CA1CA2CA9TDP1
SCHEMBL31578430 0.86 CA12 (0.74) CA12CA1CA2CA9TDP1
SCHEMBL16274451 0.85 CA12 (0.74) CA12CA1CA2CA9TDP1
SCHEMBL19257249 0.85 CA12 (0.74) CA12CA1CA2CA9TDP1
SCHEMBL13827474 0.85 CA12 (0.74) CA12CA1CA2CA9TDP1

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-2008012296-A1 LABELLING OF FUSION PROTEINS WITH SYNTHETIC PROBES EPFL - ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE (CH) 2008-01-31 WO disclosed