SCHEMBL12422720

SCHEMBL12422720

O=C(CCCCCC1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOc1ccc(CCCl)cc1

nearest known ligand 0.59

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
PKM P14618 2/20 0.59
CA12 O43570 2/20 0.59
CA1 P00915 2/20 0.59
CA2 P00918 2/20 0.59
CA9 Q16790 2/20 0.59
F2 P00734 1/20 0.58
PRSS1 P07477 1/20 0.58
PRSS2 P07478 1/20 0.58
PRSS3 P35030 1/20 0.58
TPSAB1 Q15661 1/20 0.58
HSP90AB1 P08238 1/20 0.55
FOLH1 Q04609 4/20 0.54
CSNK2A2 P19784 1/20 0.52
CSNK2B P67870 1/20 0.52
CSNK2A1 P68400 1/20 0.52
CAMK2B Q13554 1/20 0.52
KDM1A O60341 5/20 0.51
TDP1 Q9NUW8 1/20 0.50
PDE6D O43924 1/20 0.50

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
SCHEMBL12509708 1.00 PKM (0.59) PKMCA12CA1CA2CA9
SCHEMBL4401352 0.99 PKM (0.60) PKMCA12CA1CA2CA9
SCHEMBL16693779 0.99 PKM (0.60) PKMCA12CA1CA2CA9
SCHEMBL10168530 0.99 PKM (0.60) PKMCA12CA1CA2CA9
SCHEMBL12671591 0.91 F2 (0.61) PKMCA12CA1CA2CA9
SCHEMBL18677718 0.88 PKM (0.49) PKMCA12CA1CA2CA9
SCHEMBL997504 0.86 F2 (0.67) PKMCA12CA1CA2CA9
SCHEMBL1263500 0.85 FOLH1 (0.47) PKMCA12CA1CA2CA9
SCHEMBL26754234 0.85 PRSS1 (0.65) PKMCA12CA1CA2CA9
SCHEMBL31654083 0.85 PRSS1 (0.65) PKMCA12CA1CA2CA9

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
US-20110171673-A1 COVALENT TETHERING OF FUNCTIONAL GROUPS TO PROTEINS AND SUBSTRATES THEREFOR JPMORGAN CHASE BANK, N.A., AS COLLATERAL AGENT 2011-07-14 US disclosed