SCHEMBL12819871

SCHEMBL12819871

O=C(N[C@H]1CC[C@H](NI)CC1)C1CCNCC1

nearest known ligand 0.69

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.69
EPHX1 P07099 3/20 0.48
GABRP O00591 1/20 0.42
GABRD O14764 1/20 0.42
GABRA1 P14867 1/20 0.42
TSHR P16473 1/20 0.42
GABRB1 P18505 1/20 0.42
GABRG2 P18507 1/20 0.42
GABRB3 P28472 1/20 0.42
GABRA5 P31644 1/20 0.42
GABRA3 P34903 1/20 0.42
GABRA2 P47869 1/20 0.42
GABRB2 P47870 1/20 0.42
GABRA4 P48169 1/20 0.42
GABRE P78334 1/20 0.42
PMP22 Q01453 1/20 0.42
GABRA6 Q16445 1/20 0.42
GABRG1 Q8N1C3 1/20 0.42
GABRG3 Q99928 1/20 0.42
GABRQ Q9UN88 1/20 0.42

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
SCHEMBL12820424 0.95 POLB (0.79) POLBEPHX1GABRPGABRDGABRA1
SCHEMBL2016778 0.90 POLB (0.83) POLBEPHX1GABRPGABRDGABRA1
Hydrochloric Acid SCHEMBL1999078 0.88 POLB (0.80) POLBEPHX1GABRPGABRDGABRA1
SCHEMBL10080421 0.86 POLB (0.91) POLBEPHX1GABRPGABRDGABRA1
Hydrochloric Acid SCHEMBL30473852 0.84 POLB (0.88) POLBEPHX1GABRPGABRDGABRA1
SCHEMBL13746134 0.82 POLB (0.77) POLBEPHX1GABRPGABRDGABRA1
SCHEMBL1437818 0.82 POLB (0.77) POLBEPHX1GABRPGABRDGABRA1
SCHEMBL7512372 0.82 POLB (1.00) POLBEPHX1GABRPGABRDGABRA1
SCHEMBL24423701 0.81 POLB (0.69) POLBEPHX1GABRPGABRDGABRA1
SCHEMBL3274450 0.81 POLB (0.74) POLBEPHX1EPHX2MAPK1ALDH1A1

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2012126084-A1 HSP-90 BINDING COMPOUNDS, COMPOSITIONS THEREOF, AND THEIR USE IΝ THE TREATMENT AND PREVENTION OF FUNGAL INFECTIONS PHARMASCIENCE INC. (CA) 2012-09-27 WO disclosed
WO-2011035417-A1 HSP-90 BINDING COMPOUNDS, COMPOSITIONS THEREOF, AND THEIR USE FN THE TREATMENT OF AUTOIMMUNE AND INFLAMMATORY DISEASES AEGERA THERAPEUTICS INC. (CA) 2011-03-31 WO disclosed
WO-2011035416-A1 HSP90 MODULATING COMPOUNDS, COMPOSITIONS, METHODS AND USES AEGERA THERAPEUTICS INC. (CA) 2011-03-31 WO disclosed