SCHEMBL7787975

SCHEMBL7787975

Cc1cc([N+](=O)[O-])c(OCC(C)O)c([N+](=O)[O-])c1C

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.41
ALDH1A1 P00352 2/20 0.40
TSHR P16473 2/20 0.40
TDP1 Q9NUW8 1/20 0.40
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
MAPT P10636 1/20 0.36
GRIN2D O15399 1/20 0.35
GRIN3B O60391 1/20 0.35
GRIN1 Q05586 1/20 0.35
GRIN2A Q12879 1/20 0.35
GRIN2B Q13224 1/20 0.35
GRIN2C Q14957 1/20 0.35
GRIN3A Q8TCU5 1/20 0.35
KDM4E B2RXH2 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.34
ALOX15 P16050 1/20 0.34
ALOX12 P18054 1/20 0.34
MAPK1 P28482 1/20 0.34
ATM Q13315 1/20 0.34

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
SCHEMBL7789245 0.84 ALDH1A1 (0.37) CYP1A2ALDH1A1TSHRTDP1MEN1
SCHEMBL30692369 0.84 ALDH1A1 (0.37) CYP1A2ALDH1A1TSHRTDP1MEN1
SCHEMBL8651063 0.82 CYP1A2 (0.45) CYP1A2ALDH1A1TSHRTDP1MEN1
SCHEMBL7789248 0.81 CYP1A2 (0.41) CYP1A2ALDH1A1TSHRTDP1MEN1
SCHEMBL7783056 0.80 CYP1A2 (0.41) CYP1A2ALDH1A1TSHRTDP1MEN1
SCHEMBL7790776 0.79 CYP1A2 (0.43) CYP1A2ALDH1A1TSHRTDP1MEN1
SCHEMBL7792790 0.79 TDP1 (0.40) CYP1A2ALDH1A1TSHRTDP1MEN1
SCHEMBL14523079 0.78 TSHR (0.40) CYP1A2ALDH1A1TSHRTDP1MEN1
SCHEMBL7783986 0.78 CYP1A2 (0.41) CYP1A2ALDH1A1TSHRTDP1MEN1
SCHEMBL7789238 0.78 TSHR (0.39) CYP1A2ALDH1A1TSHRTDP1MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0889026-B1 Alpha-phenoxy alkanols, processes for their preparation and their uses CFPI NUFARM (FR) 2001-11-14 EP disclosed
EP-0870756-B1 Process for the preparation of 3,4-disubstituted dinitroanilines CFPI NUFARM (FR) 2001-11-07 EP disclosed
US-6090984-A PREPARATION FROM 2,6-DINITRO-3,4-DIMETHYLPHENOL ETHYLENE OXIDE, PROPYLENE OXIDE OR 2,3-EPOXYBUTANE; REACTING AN ALPHA-PHENOXYALKANOL WITH 3-AMINOPENTANE TO FORM PENDIMETHALIN. CFPI AGRO (FR) 2000-07-18 US disclosed
US-6028226-A Process for 3,4-disubstituted dinitroanilines CFPI AGRO (FR) 2000-02-22 US disclosed
EP-0889026-A1 Alpha-phenoxy alkanols, processes for their preparation and their uses CFPI AGRO (FR) 1999-01-07 EP disclosed
EP-0870756-A1 Process for the preparation of 3,4-disubstituted dinitroanilines CFPI AGRO (FR) 1998-10-14 EP disclosed