SCHEMBL4458055

SCHEMBL4458055

CC(=O)N1CCN(C(=O)Oc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)C(=O)OC(C)(C)C)cc2)CC1

nearest known ligand 0.51

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 2/20 0.51
P2RX7 Q99572 2/20 0.46
CACNA1B Q00975 6/20 0.46
ITGB1 P05556 3/20 0.46
ITGB7 P26010 1/20 0.46
MMP1 P03956 2/20 0.44
MMP13 P45452 2/20 0.44
ADAM17 P78536 1/20 0.44
ITGA5 P08648 2/20 0.44
MCL1 Q07820 3/20 0.44
MMP9 P14780 1/20 0.43
MAPK1 P28482 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43

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
SCHEMBL3857921 0.97 ITGA4 (0.54) ITGA4P2RX7CACNA1BITGB1ITGB7
SCHEMBL3848814 0.95 ITGA4 (0.53) ITGA4P2RX7CACNA1BITGB1ITGB7
SCHEMBL3854111 0.94 ITGA4 (0.53) ITGA4P2RX7CACNA1BITGB1ITGB7
SCHEMBL3850110 0.94 ITGA4 (0.53) ITGA4P2RX7CACNA1BITGB1ITGB7
SCHEMBL4415981 0.93 ITGA4 (0.50) ITGA4P2RX7CACNA1BITGB1ITGB7
SCHEMBL4431680 0.92 ITGA4 (0.51) ITGA4P2RX7CACNA1BITGB1ITGB7
SCHEMBL3858950 0.92 ITGA4 (0.56) ITGA4ITGB1ITGB7ITGA5MAPK1
SCHEMBL3851145 0.92 ITGA4 (0.54) ITGA4P2RX7CACNA1BITGB1ITGB7
SCHEMBL3853214 0.92 ITGA4 (0.52) ITGA4P2RX7CACNA1BITGB1ITGB7
SCHEMBL3849319 0.92 ITGA4 (0.51) ITGA4P2RX7CACNA1BITGB1ITGB7

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 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1592386-A4 COMPOSITION FOR AND TREATMENT OF DEMYELINATING DISEASES AND PARALYSIS BY ADMINISTRATION OF REMYELINATING AGENTS ELAN PHARM INC (US) 2007-06-13 EP claimed
EP-1592386-A2 COMPOSITION FOR AND TREATMENT OF DEMYELINATING DISEASES AND PARALYSIS BY ADMINISTRATION OF REMYELINATING AGENTS Elan Pharmaceuticals, Inc. (US) 2005-11-09 EP claimed
WO-2004066931-A2 COMPOSITION FOR AND TREATMENT OF DEMYELINATING DISEASES AND PARALYSIS BY ADMINISTRATION OF REMYELINATING AGENTS ELAN PHARMACEUTICALS INC. (US) 2004-08-12 WO claimed
EP-1635822-A4 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS ELAN PHARM INC (US) 2009-06-24 EP disclosed
EP-1592386-A4 COMPOSITION FOR AND TREATMENT OF DEMYELINATING DISEASES AND PARALYSIS BY ADMINISTRATION OF REMYELINATING AGENTS ELAN PHARM INC (US) 2007-06-13 EP disclosed
EP-1763361-A2 STEROID SPARING AGENTS AND THEIR USE Elan Pharmaceuticals, Inc. (US) 2007-03-21 EP disclosed
EP-1635822-A2 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS Elan Pharmaceuticals, Inc. (US) 2006-03-22 EP disclosed
EP-1592386-A2 COMPOSITION FOR AND TREATMENT OF DEMYELINATING DISEASES AND PARALYSIS BY ADMINISTRATION OF REMYELINATING AGENTS Elan Pharmaceuticals, Inc. (US) 2005-11-09 EP disclosed
WO-2005097162-A2 STEROID SPARING AGENTS AND THEIR USE ELAN PHARMACEUTICALS, INC. (US) 2005-10-20 WO disclosed
US-20050074451-A1 Methods and compositions for treating rheumatoid arthritis ELAN PHARMACEUTICALS, INC. (US) 2005-04-07 US disclosed
WO-2005000246-A2 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS ELAN PHARMACEUTICALS, INC. (US) 2005-01-06 WO disclosed
WO-2004066931-A2 COMPOSITION FOR AND TREATMENT OF DEMYELINATING DISEASES AND PARALYSIS BY ADMINISTRATION OF REMYELINATING AGENTS ELAN PHARMACEUTICALS INC. (US) 2004-08-12 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-20050074451-A1 Methods and compositions for treating rheumatoid arthritis VCAM1, ICAM1, ITGA4 ITGA4 3/4885P2RX7 1115/4885CACNA1B 1407/4885

“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.