SCHEMBL6844822

SCHEMBL6844822

CC(O)Cc1cc([N+](=O)[O-])ccc1OP(=O)(O)O

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA1 P00915 1/20 0.47
CA2 P00918 1/20 0.47
SMN1; SMN2 Q16637 5/20 0.40
ALDH1A1 P00352 5/20 0.40
LMNA P02545 4/20 0.40
MAPT P10636 1/20 0.40
CES2 O00748 1/20 0.40
CES1 P23141 1/20 0.40
TDP1 Q9NUW8 1/20 0.38
HPGD P15428 2/20 0.38
AKR1C3 P42330 1/20 0.38
CYP19A1 P11511 2/20 0.37
CRHBP P24387 1/20 0.37
CRHR2 Q13324 1/20 0.37
TLR9 Q9NR96 1/20 0.37
BACE1 P56817 2/20 0.36
CCR5 P51681 1/20 0.36
POLB P06746 1/20 0.36
MEN1 O00255 1/20 0.36
KMT2A Q03164 1/20 0.36

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
SCHEMBL1525906 0.85 CA1 (0.53) CA1CA2SMN1; SMN2ALDH1A1LMNA
SCHEMBL901296 0.85 CA1 (0.53) CA1CA2SMN1; SMN2ALDH1A1LMNA
SCHEMBL9958015 0.77 CA1 (0.48) CA1CA2SMN1; SMN2ALDH1A1LMNA
SCHEMBL6844821 0.77 CA1 (0.48) CA1CA2SMN1; SMN2ALDH1A1LMNA
SCHEMBL7064128 0.77 CA1 (0.61) CA1CA2SMN1; SMN2ALDH1A1LMNA
SCHEMBL9958014 0.76 CA1 (0.47) CA1CA2SMN1; SMN2ALDH1A1LMNA
SCHEMBL13980850 0.76 CA1 (0.56) CA1CA2SMN1; SMN2ALDH1A1LMNA
SCHEMBL1531320 0.75 HTT (0.54) CA1CA2SMN1; SMN2ALDH1A1LMNA
SCHEMBL10469185 0.75 CA1 (0.44) CA1CA2SMN1; SMN2ALDH1A1LMNA
SCHEMBL10469183 0.75 CA1 (0.44) CA1CA2SMN1; SMN2ALDH1A1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2012085080-A1 METHOD OF DETECTING A PROTEOLYTIC ENZYME BY MEANS OF GOLD NANOPARTICLES- CATALYZED AMPLIFICATION OF A SIGNAL UNIVERSITA' DEGLI STUDI DI PADOVA (IT) 2012-06-28 WO claimed
WO-2012085080-A1 METHOD OF DETECTING A PROTEOLYTIC ENZYME BY MEANS OF GOLD NANOPARTICLES- CATALYZED AMPLIFICATION OF A SIGNAL UNIVERSITA' DEGLI STUDI DI PADOVA (IT) 2012-06-28 WO disclosed
US-6765104-B1 Transition metal complexes of n, n',n″trialkyl-cis-1,3,5-triaminocyclohexane and related compositions and methods of synthesis and use THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF HEALTH AND HUMAN SERVICES 2004-07-20 US disclosed
WO-2001010870-A1 TRANSITION METAL COMPLEXES OF N,N',N'-TRIALKYL- CIS,CIS-1,3,5-TRIAMINOCYCLOHEXANE AND RELATED COMPOSITIONS AND METHODS OF SYNTHESIS AND USE THE UNITED STATES OF AMERICA, REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2001-02-15 WO disclosed