SCHEMBL4980050

SCHEMBL4980050

O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCSSCCNC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34

nearest known ligand 0.53

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CA12 O43570 5/20 0.53
CA1 P00915 5/20 0.53
CA2 P00918 5/20 0.53
CA9 Q16790 5/20 0.53
TDP1 Q9NUW8 5/20 0.50
ITGB1 P05556 1/20 0.48
ITGA4 P13612 1/20 0.48
PKM P14618 2/20 0.46
SLC6A4 P31645 1/20 0.46
MEN1 O00255 1/20 0.46
ABL1 P00519 1/20 0.46
LMNA P02545 1/20 0.46
IDE P14735 1/20 0.46
MAPK1 P28482 1/20 0.46
KMT2A Q03164 1/20 0.46
RIN1 Q13671 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
PLCD1 P51178 1/20 0.44

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
SCHEMBL21363523 0.96 TDP1 (0.51) CA12CA1CA2CA9TDP1
SCHEMBL21363548 0.93 CA12 (0.56) CA12CA1CA2CA9TDP1
SCHEMBL21363740 0.93 TDP1 (0.56) CA12CA1CA2CA9TDP1
SCHEMBL21363739 0.93 TDP1 (0.56) CA12CA1CA2CA9TDP1
SCHEMBL4986693 0.90 PKM (0.58) CA12CA1CA2CA9TDP1
SCHEMBL22290084 0.83 TDP1 (0.67) CA12CA1CA2CA9TDP1
SCHEMBL24500735 0.80 TDP1 (0.69) CA12CA1CA2CA9TDP1
SCHEMBL13714460 0.80 TDP1 (0.69) CA12CA1CA2CA9TDP1
SCHEMBL21340675 0.79 TDP1 (0.64) CA12CA1CA2CA9TDP1
SCHEMBL13261046 0.79 TDP1 (0.62) 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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120264108-A1 Intracellular Molecular Delivery Based On Nanostructure Injectors THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2012-10-18 US disclosed
WO-2008133755-A2 INTRACELLULAR MOLECULAR DELIVERY BASED ON NANOSTRUCTURE INJECTORS THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2008-11-06 WO disclosed