SCHEMBL6708261

SCHEMBL6708261

[CH2]c1ccc(OCC(=O)OC)c([N+](=O)[O-])c1

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 1/20 0.47
KMT2A Q03164 1/20 0.47
SMN1; SMN2 Q16637 3/20 0.45
ALDH1A1 P00352 4/20 0.45
HTT P42858 1/20 0.45
MAPT P10636 4/20 0.45
LMNA P02545 2/20 0.44
TP53 P04637 1/20 0.44
HPGD P15428 1/20 0.44
MAPK1 P28482 1/20 0.44
PTGS2 P35354 1/20 0.44
NPC1 O15118 2/20 0.44
RAB9A P51151 2/20 0.44
KDM4E B2RXH2 1/20 0.44

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
SCHEMBL10504393 0.84 PTGS2 (0.54) MEN1KMT2ASMN1; SMN2ALDH1A1HTT
SCHEMBL4173816 0.84 MAPT (0.51) MEN1KMT2ASMN1; SMN2ALDH1A1HTT
SCHEMBL13981920 0.83 MEN1 (0.47) MEN1KMT2ASMN1; SMN2ALDH1A1HTT
SCHEMBL4180130 0.83 MAPT (0.51) MEN1KMT2ASMN1; SMN2ALDH1A1HTT
SCHEMBL16388497 0.83 ALDH1A1 (0.52) MEN1KMT2ASMN1; SMN2ALDH1A1HTT
SCHEMBL532856 0.82 ALDH1A1 (0.56) MEN1KMT2ASMN1; SMN2ALDH1A1MAPT
SCHEMBL531797 0.82 POLB (0.58) MEN1KMT2ASMN1; SMN2ALDH1A1MAPT
SCHEMBL18586978 0.82 TTR (0.52) MEN1KMT2ASMN1; SMN2ALDH1A1HTT
SCHEMBL531660 0.81 ALDH1A1 (0.54) MEN1KMT2ASMN1; SMN2ALDH1A1HTT
SCHEMBL4176290 0.81 ALDH1A1 (0.54) MEN1KMT2ASMN1; SMN2ALDH1A1HTT

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
US-20040006093-A1 Compounds which inhibit leukocyte adhesion mediated by VLA-4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2004-01-08 US claimed
US-6583139-B1 Treatment of inflammatory diseases; inflammatory brain diseases such as multiple sclerosis; N-(Toluene-4-sulfonyl)-L-prolyl-4-(alpha -methylbenzyloxy)-L-phenylalanine; Very Late Antigen 4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2003-06-24 US claimed
US-20040006093-A1 Compounds which inhibit leukocyte adhesion mediated by VLA-4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2004-01-08 US disclosed
US-6583139-B1 Treatment of inflammatory diseases; inflammatory brain diseases such as multiple sclerosis; N-(Toluene-4-sulfonyl)-L-prolyl-4-(alpha -methylbenzyloxy)-L-phenylalanine; Very Late Antigen 4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2003-06-24 US disclosed
EP-0994896-A1 SULFONYLATED DIPEPTIDE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2000-04-26 EP disclosed
WO-1999006437-A1 SULFONYLATED DIPEPTIDE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS INC. (US) 1999-02-11 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 (1 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-20040006093-A1 Compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, CD4 MEN1 1749/4885KMT2A 1871/4885SMN1; SMN2 1933/4885

“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.