SCHEMBL5329458

SCHEMBL5329458

COC(=O)c1ccc(C2CCCCC2)c(O)c1[N+](=O)[O-]

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HSP90AA1 P07900 1/20 0.43
HPGD P15428 4/20 0.40
OPRK1 P41145 1/20 0.38
HTT P42858 2/20 0.38
SLC6A3 Q01959 1/20 0.38
POLB P06746 2/20 0.37
MAPT P10636 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
ALDH1A1 P00352 5/20 0.37
SMN1; SMN2 Q16637 3/20 0.37
MEN1 O00255 1/20 0.37
KMT2A Q03164 1/20 0.37
KDM4E B2RXH2 3/20 0.36
YAP1 P46937 1/20 0.36
NPSR1 Q6W5P4 2/20 0.36
HSD17B10 Q99714 1/20 0.36
LMNA P02545 1/20 0.35
GAA P10253 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
RIPK1 Q13546 1/20 0.35

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
SCHEMBL27658038 0.84 HPGD (0.40) HSP90AA1HPGDOPRK1HTTSLC6A3
SCHEMBL7600886 0.76 HSP90AA1 (0.55) HSP90AA1OPRK1HTTSLC6A3POLB
SCHEMBL8307192 0.75 SMN1; SMN2 (0.46) HPGDPOLBMAPTTDP1ALDH1A1
SCHEMBL728962 0.74 KDM4E (0.50) HPGDHTTPOLBMAPTTDP1
SCHEMBL1354361 0.74 SMN1; SMN2 (0.41) POLBMAPTTDP1ALDH1A1SMN1; SMN2
SCHEMBL3667323 0.74 COMT (0.44) HTTPOLBMAPTTDP1ALDH1A1
SCHEMBL27201790 0.73 PDK2 (0.49) HPGDHTTPOLBMAPTALDH1A1
SCHEMBL3901403 0.73 HPGD (0.65) HPGDOPRK1HTTPOLBMAPT
SCHEMBL28682072 0.72 CA12 (0.54) HPGDHTTPOLBMAPTTDP1
SCHEMBL8421994 0.72 ALDH1A1 (0.55) HPGDPOLBMAPTTDP1ALDH1A1

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-2007019397-A2 6-MEMBERED ARYL AND HETEROARYL DERIVATIVES FOR THE TREATMENT OF HEPATITIS C VIRUS GENELABS TECHNOLOGIES, INC. (US) 2007-02-15 WO disclosed