SCHEMBL6712426

SCHEMBL6712426

COC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1

nearest known ligand 0.67

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 3/20 0.59
FKBP1A P62942 2/20 0.57
HCRTR1 O43613 2/20 0.56
HCRTR2 O43614 2/20 0.56
L3MBTL1 Q9Y468 1/20 0.52
ITGB1 P05556 4/20 0.52
TSHR P16473 1/20 0.52
MAPK1 P28482 1/20 0.52
ITGA5 P08648 2/20 0.51
GAA P10253 1/20 0.51
HPGD P15428 1/20 0.51
POLB P06746 1/20 0.51
RAB9A P51151 1/20 0.51
ITGB7 P26010 1/20 0.51
MEN1 O00255 1/20 0.50
KMT2A Q03164 1/20 0.50
MAPT P10636 1/20 0.49
SCN3A Q9NY46 1/20 0.48

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
SCHEMBL6709490 0.93 ITGA4 (0.54) ITGA4FKBP1AHCRTR1HCRTR2L3MBTL1
SCHEMBL3849601 0.92 ITGA4 (0.60) ITGA4FKBP1AHCRTR1HCRTR2L3MBTL1
SCHEMBL5690332 0.91 ITGA4 (0.59) ITGA4FKBP1AHCRTR1HCRTR2L3MBTL1
SCHEMBL6709486 0.91 ITGA4 (0.59) ITGA4FKBP1AHCRTR1HCRTR2L3MBTL1
SCHEMBL6712427 0.91 ITGA4 (0.65) ITGA4FKBP1AHCRTR1HCRTR2L3MBTL1
SCHEMBL6709270 0.90 ITGA4 (0.60) ITGA4FKBP1AHCRTR1HCRTR2L3MBTL1
SCHEMBL5690625 0.90 MAPK1 (0.66) ITGA4HCRTR1HCRTR2L3MBTL1ITGB1
SCHEMBL7325429 0.89 ITGA4 (0.56) ITGA4FKBP1AHCRTR1HCRTR2L3MBTL1
SCHEMBL6710765 0.88 ITGA4 (0.57) ITGA4FKBP1AL3MBTL1ITGB1TSHR
SCHEMBL7175597 0.88 ITGA4 (0.57) ITGA4FKBP1AHCRTR1HCRTR2L3MBTL1

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 ITGA4 9/4885FKBP1A 4179/4885HCRTR1 4136/4885

“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.