SCHEMBL7471975

SCHEMBL7471975

O=C1C(CCO)Oc2cc([N+](=O)[O-])ccc2N1Cc1ccccc1Cl

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 4/20 0.47
TSHR P16473 2/20 0.47
KMT2A Q03164 6/20 0.41
MEN1 O00255 5/20 0.41
CASP1 P29466 1/20 0.40
CASP3 P42574 1/20 0.40
CASP4 P49662 1/20 0.40
CASP7 P55210 1/20 0.40
CASP9 P55211 1/20 0.40
CASP6 P55212 1/20 0.40
CASP8 Q14790 1/20 0.40
MAPT P10636 5/20 0.39
PLA2G1B P04054 1/20 0.39
ATG4B Q9Y4P1 1/20 0.39
CYP1A2 P05177 1/20 0.39
CYP2D6 P10635 1/20 0.39
CYP2C19 P33261 1/20 0.39
GAA P10253 1/20 0.37
MAPK1 P28482 1/20 0.37
ALDH1A1 P00352 6/20 0.37

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
SCHEMBL7471383 0.89 ACHE (0.47) HTTKMT2AMEN1CASP1CASP3
SCHEMBL7474357 0.88 CASP1 (0.53) HTTTSHRKMT2AMEN1CASP1
SCHEMBL7468750 0.86 CASP3 (0.44) HTTTSHRKMT2AMEN1CASP1
SCHEMBL7474325 0.84 TSHR (0.65) HTTTSHRCYP1A2CYP2C19ALDH1A1
SCHEMBL7472359 0.83 CASP1 (0.43) HTTTSHRKMT2AMEN1CASP1
SCHEMBL7470312 0.83 ALDH1A1 (0.48) HTTTSHRKMT2AMEN1CASP1
SCHEMBL17434616 0.81 ALDH1A1 (0.42) KMT2AMEN1CASP1CASP3CASP4
SCHEMBL7473595 0.80 SIRT2 (0.50) HTTTSHRKMT2AMEN1CASP1
SCHEMBL7470317 0.79 TSHR (0.38) HTTTSHRXIAP
SCHEMBL7465868 0.78 ACHE (0.46) HTTTSHRCASP1CASP3CASP7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0869949-B1 BENZOXAZINE ANTIMICROBIAL AGENTS ORTHO MCNEIL PHARM INC (US) 2002-12-18 EP disclosed
US-5854242-A Benzoxazine antimicrobial agents ORTHO PHARMACEUTICAL CORPORATION (US) 1998-12-29 US disclosed
EP-0869949-A1 BENZOXAZINE ANTIMICROBIAL AGENTS ORTHO PHARMACEUTICAL CORPORATION (US) 1998-10-14 EP disclosed
US-5696117-A BACTERICIDE ORTHO PHARMACEUTICAL CORPORATION (US) 1997-12-09 US disclosed
WO-1997017333-A1 BENZOXAZINE ANTIMICROBIAL AGENTS ORTHO PHARMACEUTICAL CORPORATION (US) 1997-05-15 WO disclosed