SCHEMBL5985540

SCHEMBL5985540

CC(=O)Oc1c(C(C)(C)C)cc(C=[N+]([O-])C(C)(C)C)cc1C(C)(C)C

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 5/20 0.35
ALDH1A1 P00352 2/20 0.33
TSHR P16473 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
KMT2A Q03164 2/20 0.32
TNFRSF1A P19438 2/20 0.32
VCP P55072 1/20 0.32
MEN1 O00255 1/20 0.32
GALR3 O60755 1/20 0.32
HTT P42858 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32
TUBB4A P04350 1/20 0.31
TUBB P07437 1/20 0.31
TUBA3C P0DPH7 1/20 0.31
TUBA1B P68363 1/20 0.31
TUBA4A P68366 1/20 0.31
TUBB4B P68371 1/20 0.31
TUBB3 Q13509 1/20 0.31
TUBB2A Q13885 1/20 0.31

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
SCHEMBL5983540 0.87 VCAM1 (0.36) VCAM1ALDH1A1TSHRTDP1KMT2A
SCHEMBL5983680 0.86 VCAM1 (0.35) VCAM1ALDH1A1TSHRTDP1KMT2A
SCHEMBL5984262 0.85 VCAM1 (0.33) VCAM1ALDH1A1TSHRTDP1KMT2A
SCHEMBL5984287 0.85 VCAM1 (0.39) VCAM1ALDH1A1KMT2AVCP
SCHEMBL5984007 0.83 VCAM1 (0.34) VCAM1ALDH1A1TSHRTDP1KMT2A
SCHEMBL5984722 0.82 VCAM1 (0.41) VCAM1
SCHEMBL5985457 0.81
SCHEMBL6731121 0.81 ALOX5 (0.34) VCAM1L3MBTL1
SCHEMBL5984127 0.80 VCAM1 (0.45) VCAM1KMT2AMEN1SMN1; SMN2
SCHEMBL5984640 0.80 VCAM1 (0.32) VCAM1GABBR2GABBR1

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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6998419-B2 3,4,5-trisubstituted aryl nitrone compounds and pharmaceutical compositions containing the same RENOVIS, INC. (US) 2006-02-14 US claimed
US-20040209958-A1 Use of aryl nitrone compounds in methods for treating neuropathic pain RENOVIS, INC. 2004-10-21 US claimed
US-20040198835-A1 3,4,5-Trisubstituted aryl nitrone compounds and pharmaceutical compositions containing the same RENOVIS, INC. 2004-10-07 US claimed
EP-1077694-B1 ARYL NITRONE THERAPEUTICS FOR THE TREATMENT OF INFLAMMATORY BOWEL DISEASE RENOVIS INC (US) 2004-07-21 EP claimed
US-20030078297-A1 3,4,5-trisubstituted aryl nitrone compounds and pharmaceutical compositions containing the same RENOVIS, INC. 2003-04-24 US claimed
US-20020165274-A1 Use of aryl nitrone compounds in methods for treating neuropathic pain RENOVIS, INC. 2002-11-07 US claimed
US-6998419-B2 3,4,5-trisubstituted aryl nitrone compounds and pharmaceutical compositions containing the same RENOVIS, INC. (US) 2006-02-14 US disclosed
US-20050215646-A1 Methods for treating multiple sclerosis and pharmaceutical compositions therefor RENOVIS, INC. 2005-09-29 US disclosed
US-6835754-B2 Administering alpha-(4-hydroxy-3,5-di-tert-butylphenyl)-N-tert-octylnitrone for example RENOVIS, INC. 2004-12-28 US disclosed
US-20040209958-A1 Use of aryl nitrone compounds in methods for treating neuropathic pain RENOVIS, INC. 2004-10-21 US disclosed
US-20040198835-A1 3,4,5-Trisubstituted aryl nitrone compounds and pharmaceutical compositions containing the same RENOVIS, INC. 2004-10-07 US disclosed
EP-1077694-B1 ARYL NITRONE THERAPEUTICS FOR THE TREATMENT OF INFLAMMATORY BOWEL DISEASE RENOVIS INC (US) 2004-07-21 EP disclosed
US-6730700-B2 3,4,5,-trisubstituted aryl nitrone compounds and pharmaceutical compositions containing the same RENOVIS, INC. 2004-05-04 US disclosed
US-6342523-B1 DRUGS AND ANTIINFLAMMATORY AGENTS CENTAUR PHARMACEUTICALS, INC. 2002-01-29 US disclosed
EP-1135367-A1 3,4,5-TRISUBSTITUTED ARYL NITRONE COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME Centaur Pharmaceuticals, Inc. (US) 2001-09-26 EP disclosed
US-6258852-B1 NITRONE COMPOUNDS FOR TREATMENT OF INFLAMMATORY DISEASE CENTAUR PHARMACEUTICALS, INC. 2001-07-10 US disclosed
EP-1077694-A1 ARYL NITRONE THERAPEUTICS FOR THE TREATMENT OF INFLAMMATORY BOWEL DISEASE CENTAUR PHARMACEUTICALS, INC. (US) 2001-02-28 EP disclosed
US-6083989-A ADMINISTERING TO THE PATIENT SUFFERING FROM INFLAMMATORY BOWL MOVEMENT AN N-SUBSTITUTED ARYL NITRON COMPOUND OR SALT CENTAUR PHARMACEUTICALS, INC. (US) 2000-07-04 US disclosed
WO-2000032567-A1 3,4,5-TRISUBSTITUTED ARYL NITRONE COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME CENTAUR PHARMACEUTICALS, INC. (US) 2000-06-08 WO disclosed
WO-1999059576-A1 ARYL NITRONE THERAPEUTICS FOR THE TREATMENT OF INFLAMMATORY BOWEL DISEASE CENTAUR PHARMACEUTICALS, INC. (US) 1999-11-25 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (5 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20040209958-A1 Use of aryl nitrone compounds in methods for treating neuropathic pain OPRL1, OPRK1, OPRD1 VCAM1 3354/4885ALDH1A1 219/4885TSHR 2366/4885
US-20030078297-A1 3,4,5-trisubstituted aryl nitrone compounds and pharmaceutical compositions containing the same NOS1, NOS3, CBR1 VCAM1 316/4885ALDH1A1 121/4885TSHR 1520/4885
US-20040198835-A1 3,4,5-Trisubstituted aryl nitrone compounds and pharmaceutical compositions containing the same NOS1, NOS3, CBR1 VCAM1 258/4885ALDH1A1 114/4885TSHR 1875/4885
US-20020165274-A1 Use of aryl nitrone compounds in methods for treating neuropathic pain OPRL1, OPRD1, OPRK1 VCAM1 3588/4885ALDH1A1 200/4885TSHR 3060/4885
US-20050215646-A1 Methods for treating multiple sclerosis and pharmaceutical compositions therefor CCL11, TXNRD3, CX3CR1 VCAM1 198/4885ALDH1A1 1148/4885TSHR 2915/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.