SCHEMBL9670532

SCHEMBL9670532

CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])c(OCCOc2cc(C(=O)OC(C)(C)C)ccc2[N+](=O)[O-])c1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AR P10275 1/20 0.47
PELP1 Q8IZL8 1/20 0.47
AKR1C3 P42330 1/20 0.46
AKR1C2 P52895 1/20 0.46
AKR1C1 Q04828 1/20 0.46
NPC1 O15118 1/20 0.45
RECQL P46063 1/20 0.45
RAB9A P51151 1/20 0.45
PRSS1 P07477 4/20 0.45
ALDH1A1 P00352 6/20 0.44
HTT P42858 1/20 0.44
MYC P01106 1/20 0.43
MAX P61244 1/20 0.43
KMT2A Q03164 2/20 0.42
MEN1 O00255 1/20 0.42
LMNA P02545 1/20 0.42
VCAM1 P19320 1/20 0.42
HPGD P15428 1/20 0.42
NPSR1 Q6W5P4 1/20 0.42
KDM4E B2RXH2 3/20 0.41

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
SCHEMBL9671948 0.94 ALDH1A1 (0.51) ARPELP1ALDH1A1KMT2AMEN1
SCHEMBL25484968 0.86 ALDH1A1 (0.50) ARPELP1NPC1RAB9AALDH1A1
SCHEMBL11247732 0.83 CASP6 (0.57) NPC1RAB9AALDH1A1KMT2AVCAM1
SCHEMBL7549466 0.83 PDK1 (0.51) ARPELP1ALDH1A1HTTMYC
SCHEMBL23628904 0.82 AR (0.50) ARPELP1AKR1C3AKR1C2AKR1C1
SCHEMBL1497352 0.81 AR (0.49) ARPELP1AKR1C3AKR1C2AKR1C1
SCHEMBL1346767 0.81 AR (0.61) ARPELP1AKR1C3AKR1C2AKR1C1
SCHEMBL25484985 0.81 PDE5A (0.43) ARPELP1ALDH1A1KMT2ALMNA
SCHEMBL31615843 0.80 KDM4E (0.61) PRSS1ALDH1A1HPGDNPSR1KDM4E
SCHEMBL1027488 0.80 TSHR (0.62) NPC1RAB9AALDH1A1KMT2AMEN1

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-5141627-A Calcium concentration of blood THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 1992-08-25 US disclosed