SCHEMBL3857921

SCHEMBL3857921

Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCN(C(=O)Oc4ccc(C[C@H](NC(=O)[C@H]5CCCN5S(=O)(=O)c5ccc(C)cc5)C(=O)OC(C)(C)C)cc4)CC3)cc2)C(=O)OC(C)(C)C)cc1

nearest known ligand 0.54

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ITGA4 P13612 2/20 0.54
P2RX7 Q99572 2/20 0.48
CACNA1B Q00975 6/20 0.48
ITGB1 P05556 3/20 0.48
ITGB7 P26010 1/20 0.48
MMP1 P03956 3/20 0.46
ITGA5 P08648 2/20 0.46
MMP13 P45452 2/20 0.46
ADAM17 P78536 1/20 0.46
MMP9 P14780 2/20 0.46
GAA P10253 1/20 0.45
HPGD P15428 1/20 0.45
FKBP1A P62942 1/20 0.45
MMP3 P08254 1/20 0.45
MMP7 P09237 1/20 0.45
MAPT P10636 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
SCHEMBL3848814 0.98 ITGA4 (0.53) ITGA4P2RX7CACNA1BITGB1ITGB7
SCHEMBL4458055 0.97 ITGA4 (0.51) ITGA4P2RX7CACNA1BITGB1ITGB7
SCHEMBL3850110 0.97 ITGA4 (0.53) ITGA4P2RX7CACNA1BITGB1ITGB7
SCHEMBL3854111 0.97 ITGA4 (0.53) ITGA4P2RX7CACNA1BITGB1ITGB7
SCHEMBL4415981 0.95 ITGA4 (0.50) ITGA4P2RX7CACNA1BITGB1ITGB7
SCHEMBL4431680 0.95 ITGA4 (0.51) ITGA4P2RX7CACNA1BITGB1ITGB7
SCHEMBL3851145 0.95 ITGA4 (0.54) ITGA4P2RX7CACNA1BITGB1ITGB7
SCHEMBL3853214 0.95 ITGA4 (0.52) ITGA4P2RX7CACNA1BITGB1ITGB7
SCHEMBL3849319 0.95 ITGA4 (0.51) ITGA4P2RX7CACNA1BITGB1ITGB7
SCHEMBL3849746 0.95 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 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7320960-B2 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2008-01-22 US claimed
EP-1000051-A1 CARBAMYLOXY COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2000-05-17 EP claimed
WO-1999006390-A1 CARBAMYLOXY COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS, INC. (US) 1999-02-11 WO claimed
US-7576101-B2 Using sulfonamides such as N-[N-(3-pyridinesulfonyl)-L-3,3-dimethyl-4-thiaprolyl]-O-[1-methylpiperazin-4-ylcarbonyl]-L-tyrosine isopropyl ester optionally with immunoglobulins, steroids, antiinflammatory agents ELAN PHARMACEUTICALS, INC. (US) 2009-08-18 US disclosed
US-7320960-B2 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2008-01-22 US disclosed
US-20050222119-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 WYETH 2005-10-06 US disclosed
US-6900179-B2 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. 2005-05-31 US disclosed
US-6525026-B2 Antiinflammatory agents; cardiovascular disorders; rheumatic diseases ELAN PHARMACEUTICALS, INC. 2003-02-25 US disclosed
US-20030017993-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 WYETH 2003-01-23 US 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 (2 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-20030017993-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, L1CAM ITGA4 8/4885P2RX7 4659/4885CACNA1B 383/4885
US-20050222119-A1 Carbamyloxy compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, L1CAM ITGA4 8/4885P2RX7 4659/4885CACNA1B 383/4885

“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.