SCHEMBL5163629

SCHEMBL5163629

CN1CCN(C(=O)Oc2ccc(C[C@H](NC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)C(=O)O)cc2)CC1

nearest known ligand 0.63

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 11/20 0.63
ITGA4 P13612 11/20 0.63
ITGB7 P26010 1/20 0.61
CAPN1 P07384 5/20 0.54
YAP1 P46937 1/20 0.45
ITGB3 P05106 1/20 0.44
ITGA2B P08514 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
SCHEMBL5164693 0.92 ITGB1 (0.53) ITGB1ITGA4ITGB7CAPN1
SCHEMBL5679375 0.91 CACNA1B (0.55) ITGB1ITGA4ITGB7CAPN1YAP1
SCHEMBL5679526 0.86 ITGB1 (0.61) ITGB1ITGA4CAPN1
SCHEMBL5164182 0.84 ITGB1 (0.74) ITGB1ITGA4CAPN1
SCHEMBL5165158 0.84 ITGB1 (0.74) ITGB1ITGA4CAPN1
SCHEMBL5679669 0.84 ITGB1 (0.63) ITGB1ITGA4CAPN1
SCHEMBL5679438 0.82 ITGB1 (0.52) ITGB1ITGA4ITGB7CAPN1
SCHEMBL7708045 0.82 ITGB1 (0.45) ITGB1ITGA4ITGB7CAPN1
SCHEMBL5161249 0.82 ITGB1 (0.80) ITGB1ITGA4CAPN1
SCHEMBL5681303 0.81 ITGB1 (0.51) ITGB1ITGA4ITGB7CAPN1

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
US-7101855-B2 Pyroglutamic acid derivatives and related compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2006-09-05 US claimed
EP-1144435-B1 PYROGLUTAMIC ACID DERIVATIVES AND RELATED COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARM INC (US) 2006-04-12 EP claimed
EP-1612215-A1 Pyroglutamic acid derivatives and related compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2006-01-04 EP claimed
US-20030027771-A1 Pyroglutamic acid derivatives and related compounds which inhibit leukocyte adhesion mediated by VLA-4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2003-02-06 US claimed
EP-1763361-A2 STEROID SPARING AGENTS AND THEIR USE Elan Pharmaceuticals, Inc. (US) 2007-03-21 EP disclosed
US-7101855-B2 Pyroglutamic acid derivatives and related compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2006-09-05 US disclosed
EP-1144435-B1 PYROGLUTAMIC ACID DERIVATIVES AND RELATED COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARM INC (US) 2006-04-12 EP disclosed
US-20060004019-A1 Steroid sparing agents and methods of using same BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2006-01-05 US disclosed
EP-1612215-A1 Pyroglutamic acid derivatives and related compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2006-01-04 EP disclosed
WO-2005097162-A2 STEROID SPARING AGENTS AND THEIR USE ELAN PHARMACEUTICALS, INC. (US) 2005-10-20 WO disclosed
US-20030027771-A1 Pyroglutamic acid derivatives and related compounds which inhibit leukocyte adhesion mediated by VLA-4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2003-02-06 US disclosed
US-6407066-B1 Pyroglutamic acid derivatives and related compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. 2002-06-18 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-20060004019-A1 Steroid sparing agents and methods of using same IL5, FCER2, CD40 ITGB1 305/4885ITGA4 298/4885ITGB7 485/4885
US-20030027771-A1 Pyroglutamic acid derivatives and related compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, CD4 ITGB1 207/4885ITGA4 27/4885ITGB7 1041/4885

“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.