SCHEMBL6712432

SCHEMBL6712432

CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N(C(=O)[C@H]1NC(C)(C)CS1)S(=O)(=O)c1ccc(C)cc1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 3/20 0.38
CA9 Q16790 1/20 0.38
ALDH1A1 P00352 3/20 0.37
SMN1; SMN2 Q16637 2/20 0.37
KMT2A Q03164 4/20 0.36
TDP1 Q9NUW8 1/20 0.36
MEN1 O00255 2/20 0.35
MAPT P10636 2/20 0.35
LMNA P02545 2/20 0.35
GAA P10253 1/20 0.35
KDM4E B2RXH2 1/20 0.35
TP53 P04637 1/20 0.35
CYP3A4 P08684 1/20 0.35
ALOX15 P16050 1/20 0.35
HSD17B10 Q99714 1/20 0.35
BCHE P06276 1/20 0.35
ACHE P22303 1/20 0.35
POLB P06746 1/20 0.35
PKM P14618 1/20 0.35
HTT P42858 1/20 0.35

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
SCHEMBL6714501 0.93 CA9 (0.38) MAPK1CA9ALDH1A1SMN1; SMN2KMT2A
SCHEMBL7189923 0.90 POLB (0.34) MAPK1ALDH1A1SMN1; SMN2KMT2AMEN1
SCHEMBL6709476 0.87 MAPT (0.46) MAPK1ALDH1A1SMN1; SMN2KMT2AMEN1
SCHEMBL7321027 0.83 CYP2D6 (0.34) MAPK1ALDH1A1TP53ALOX15PKM
SCHEMBL7174955 0.82 KMT2A (0.42) MAPK1CA9ALDH1A1SMN1; SMN2KMT2A
SCHEMBL3855348 0.79 MMP2 (0.33) KMT2A
SCHEMBL7421577 0.78 MMP9 (0.37) CA9ALDH1A1SMN1; SMN2KMT2ATDP1
SCHEMBL6712014 0.78 PSEN1 (0.31) ALDH1A1
SCHEMBL3850225 0.78 P2RX7 (0.32)
SCHEMBL6712429 0.77 LMNA (0.40) MAPK1ALDH1A1SMN1; SMN2KMT2AMEN1

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 8 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
EP-0994896-A1 SULFONYLATED DIPEPTIDE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2000-04-26 EP claimed
WO-1999006437-A1 SULFONYLATED DIPEPTIDE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS INC. (US) 1999-02-11 WO 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 MAPK1 1402/4885CA9 2934/4885ALDH1A1 322/4885

“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.