SCHEMBL8799897

SCHEMBL8799897

O=C1Nc2cc([N+](=O)[O-])ccc2OC1(C(F)F)C(F)F

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALPL P05186 1/20 0.45
CAPN9 O14815 1/20 0.39
CASP3 P42574 1/20 0.39
CYP3A4 P08684 3/20 0.39
TDP1 Q9NUW8 1/20 0.39
ALDH1A1 P00352 4/20 0.39
MAPT P10636 3/20 0.39
MEN1 O00255 3/20 0.39
KMT2A Q03164 3/20 0.39
POLB P06746 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
AKR1B1 P15121 1/20 0.37
CYP1A2 P05177 1/20 0.36
ALOX15 P16050 1/20 0.36
HSD17B10 Q99714 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
PGR P06401 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
SCHEMBL3715441 0.81 ALPL (0.48) ALPLCAPN9CASP3CYP3A4TDP1
SCHEMBL56146 0.80 ALDH1A1 (0.51) ALPLCAPN9CASP3CYP3A4TDP1
SCHEMBL13007730 0.77 ALPL (0.47) ALPLCAPN9CASP3CYP3A4TDP1
SCHEMBL8799360 0.77 KDM4E (0.33) ALDH1A1POLBHSD17B10
SCHEMBL13253436 0.75 ALPL (0.48) ALPLCAPN9CASP3CYP3A4TDP1
SCHEMBL8800996 0.75 ALPL (0.45) ALPLCAPN9CASP3CYP3A4TDP1
SCHEMBL8634618 0.74 NPC1 (0.46) ALPLCAPN9CASP3CYP3A4TDP1
SCHEMBL8801204 0.74 MAPT (0.46) ALPLCAPN9CASP3CYP3A4TDP1
SCHEMBL15337524 0.73 ALPL (0.44) ALPLCAPN9CASP3CYP3A4TDP1
SCHEMBL8801637 0.73 ALPL (0.41) ALPLCAPN9CASP3CYP3A4TDP1

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
US-5700798-A Methods for using benzoxazines for treating asthma ZENECA LIMITED (GB) 1997-12-23 US disclosed
EP-0698022-B1 1,4-BENZOXAZINE DERIVATIVES AS POTASSIUM CHANNEL OPENERS ZENECA LTD (GB) 1997-09-17 EP disclosed
EP-0698022-A1 1,4-BENZOXAZINE DERIVATIVES AS POTASSIUM CHANNEL OPENERS ZENECA LTD (GB) 1996-02-28 EP disclosed
US-5486515-A 2-fluoroalkyl-1,4-benzoxaxines as potassium channel mediators ZENECA LIMITED (GB) 1996-01-23 US disclosed
WO-1994026739-A1 1,4-BENZOXAZINE DERIVATIVES AS POTASSIUM CHANNEL OPENERS ZENECA LIMITED (GB) 1994-11-24 WO disclosed