SCHEMBL9876067

SCHEMBL9876067

COc1cc([N+](=O)[O-])ccc1[N+]#N.COc1cc([N+](=O)[O-])ccc1[N+]#N.COc1cc([N+](=O)[O-])ccc1[N+]#N.COc1cc([N+](=O)[O-])ccc1[N+]#N.COc1cc([N+](=O)[O-])ccc1[N+]#N.COc1cc([N+](=O)[O-])ccc1[N+]#N.COc1cc([N+](=O)[O-])ccc1[N+]#N.COc1cc([N+](=O)[O-])ccc1[N+]#N.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F

nearest known ligand 0.53

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
HTT P42858 2/20 0.53
TDP1 Q9NUW8 1/20 0.48
LMNA P02545 3/20 0.46
SMN1; SMN2 Q16637 2/20 0.46
PKM P14618 1/20 0.45
GAA P10253 1/20 0.42
ALDH1A1 P00352 4/20 0.40
KMT2A Q03164 2/20 0.40
PTGS2 P35354 2/20 0.40
ERN1 O75460 1/20 0.40
CYP19A1 P11511 1/20 0.40
POLB P06746 1/20 0.40
HPGD P15428 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
TTR P02766 2/20 0.40
GLA P06280 1/20 0.40
EPHX1 P07099 1/20 0.40

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
SCHEMBL31139772 0.93 HTT (0.60) HTTTDP1LMNASMN1; SMN2PKM
SCHEMBL276717 0.93 HTT (0.60) HTTTDP1LMNASMN1; SMN2PKM
Hydrochloric Acid SCHEMBL8501645 0.91 HTT (0.58) HTTTDP1LMNASMN1; SMN2PKM
Boric Acid SCHEMBL6744053 0.90 HTT (0.51) HTTTDP1LMNASMN1; SMN2PKM
SCHEMBL4606843 0.90 HTT (0.54) HTTTDP1LMNASMN1; SMN2PKM
Hydrochloric Acid SCHEMBL11387243 0.90 HTT (0.57) HTTTDP1LMNASMN1; SMN2PKM
Hydrochloric Acid SCHEMBL10955241 0.90 HTT (0.57) HTTTDP1LMNASMN1; SMN2PKM
Hydrochloric Acid SCHEMBL10949926 0.88 HTT (0.55) HTTTDP1LMNASMN1; SMN2PKM
SCHEMBL10836987 0.87 HTT (0.54) HTTTDP1LMNASMN1; SMN2PKM
SCHEMBL6744048 0.84 HTT (0.48) HTTTDP1LMNASMN1; SMN2PKM

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-5055195-A Coagulation, filtration, separation form whole blood; having two strongly polar groups separated by aromatic or heteroaroma tic rings BOEHRINGER MANNHEIM GMBH (DE) 1991-10-08 US disclosed