SCHEMBL16748641

SCHEMBL16748641

CCCCOc1cc(-c2cc(C(=O)O)on2)[n+](O)cc1OCCCC

nearest known ligand 0.43

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.43
SMPD1 P17405 1/20 0.36
TP53 P04637 2/20 0.35
TSHR P16473 1/20 0.35
HCAR2 Q8TDS4 1/20 0.35
SGPL1 O95470 1/20 0.35
MEN1 O00255 1/20 0.34
KMT2A Q03164 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
XDH P47989 1/20 0.34
PTPN1 P18031 2/20 0.34
S1PR3 Q99500 1/20 0.33

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
SCHEMBL16748640 0.90 SMPD1 (0.38) GAASMPD1TP53TSHRSGPL1
SCHEMBL9915473 0.87 GAA (0.42) GAASMPD1TP53TSHRHCAR2
SCHEMBL16748687 0.80 HPGD (0.43) SMPD1KMT2APTPN1
SCHEMBL9915470 0.79 SMPD1 (0.37) GAASMPD1TP53TSHRSGPL1
SCHEMBL9915507 0.78 GAA (0.46) GAASMPD1TP53TSHRHCAR2
SCHEMBL16748705 0.74 TP53 (0.37) TP53XDHS1PR3
SCHEMBL16748690 0.73 MAPT (0.41) SMPD1TP53TSHRKMT2A
SCHEMBL12334449 0.71 SMPD1 (0.63) GAASMPD1TP53TSHRHCAR2
SCHEMBL9915495 0.70 SMPD1 (0.41) SMPD1S1PR3
SCHEMBL9915469 0.69 SMPD1 (0.40) GAASMPD1TP53TSHRSGPL1

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
EP-2646436-B1 MONOBACTAMS PFIZER (US) 2015-05-27 EP disclosed