SCHEMBL2879402

SCHEMBL2879402

O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1

nearest known ligand 0.77

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 10/20 0.77
ITGA5 P08648 5/20 0.77
FKBP1A P62942 4/20 0.61
ITGA4 P13612 5/20 0.60
ITGA2 P17301 1/20 0.60
ALDH1A1 P00352 2/20 0.59
ITGB7 P26010 2/20 0.58
MMP2 P08253 1/20 0.58
MMP9 P14780 1/20 0.58
MEN1 O00255 1/20 0.55
KMT2A Q03164 1/20 0.55
ITGAV P06756 4/20 0.55
ITGB3 P05106 1/20 0.53

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
SCHEMBL27877728 1.00 ITGB1 (0.77) ITGB1ITGA5FKBP1AITGA4ITGA2
SCHEMBL2879404 1.00 ITGB1 (0.77) ITGB1ITGA5FKBP1AITGA4ITGA2
SCHEMBL2879401 1.00 ITGB1 (0.77) ITGB1ITGA5FKBP1AITGA4ITGA2
SCHEMBL23519426 0.94 ITGB1 (0.75) ITGB1ITGA5FKBP1AITGA4ITGA2
SCHEMBL23519443 0.94 ITGB1 (0.75) ITGB1ITGA5FKBP1AITGA4ITGA2
SCHEMBL23519669 0.94 ITGB1 (0.75) ITGB1ITGA5FKBP1AITGA4ITGA2
SCHEMBL23499866 0.94 ITGB1 (0.75) ITGB1ITGA5FKBP1AITGA4ITGA2
SCHEMBL23499865 0.94 ITGB1 (0.75) ITGB1ITGA5FKBP1AITGA4ITGA2
SCHEMBL7069740 0.93 ALDH1A1 (0.70) ITGB1ITGA5FKBP1AITGA4ITGA2
SCHEMBL7066469 0.93 ALDH1A1 (0.70) ITGB1ITGA5FKBP1AITGA4ITGA2

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 22 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1001764-A4 HETEROCYCLIC AMIDE COMPOUNDS AS CELL ADHESION INHIBITORS MERCK & CO INC (US) 2005-08-24 EP claimed
JP-2002512625-A 2002-04-23 JP claimed
EP-1001764-A1 HETEROCYCLIC AMIDE COMPOUNDS AS CELL ADHESION INHIBITORS Merck & Co., Inc. (a New Jersey corp.) (US) 2000-05-24 EP claimed
WO-1999064395-A1 HETEROCYCLIC AMIDE COMPOUNDS AS CELL ADHESION INHIBITORS MERCK & CO., INC. (US) 1999-12-16 WO claimed
WO-1998053814-A1 HETEROCYCLIC AMIDE COMPOUNDS AS CELL ADHESION INHIBITORS MERCK & CO., INC. (US) 1998-12-03 WO claimed
US-8987306-B2 Inhibitors of integrin alpha2beta1 based on prolyl diaminopropionic acid scaffold THE TRUSTEES OF THE UNIVERSITY OF PENNSYLVANIA (US) 2015-03-24 US disclosed
US-8987306-B2 Inhibitors of integrin alpha2beta1 based on prolyl diaminopropionic acid scaffold THE TRUSTEES OF THE UNIVERSITY OF PENNSYLVANIA (US) 2015-03-24 US disclosed
US-8987306-B2 Inhibitors of integrin alpha2beta1 based on prolyl diaminopropionic acid scaffold THE TRUSTEES OF THE UNIVERSITY OF PENNSYLVANIA (US) 2015-03-24 US disclosed
CN-101006097-B Vla-4 antagonists MERCK SHARP & DOHME 2012-07-11 CN disclosed
US-7776891-B2 VLA-4 antagonists MERCK SHARP & DOHME CORP. (US) 2010-08-17 US disclosed
US-20100179119-A1 Inhibitors of Integrin Alpha2Beta1 Based on Prolyl Diaminopropionic Acid Scaffold NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2010-07-15 US disclosed
US-20100179119-A1 Inhibitors of Integrin Alpha2Beta1 Based on Prolyl Diaminopropionic Acid Scaffold NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2010-07-15 US disclosed
US-20070219252-A1 Vla-R Antagonists MERCK SHARP & DOHME LLC 2007-09-20 US disclosed
EP-1781686-A2 VLA-4 ANTAGONISTS Merck & Co., Inc. (US) 2007-05-09 EP disclosed
WO-2006023396-A2 VLA-4 ANTAGONISTS MERCK & CO., INC. (US) 2006-03-02 WO disclosed
EP-1001764-A4 HETEROCYCLIC AMIDE COMPOUNDS AS CELL ADHESION INHIBITORS MERCK & CO INC (US) 2005-08-24 EP disclosed
US-6903075-B1 Heterocyclic amide compounds as cell adhesion inhibitors MERCK & CO., INC. (US) 2005-06-07 US disclosed
EP-1001764-A1 HETEROCYCLIC AMIDE COMPOUNDS AS CELL ADHESION INHIBITORS Merck & Co., Inc. (a New Jersey corp.) (US) 2000-05-24 EP disclosed
WO-1999064395-A1 HETEROCYCLIC AMIDE COMPOUNDS AS CELL ADHESION INHIBITORS MERCK & CO., INC. (US) 1999-12-16 WO disclosed
WO-1998053814-A1 HETEROCYCLIC AMIDE COMPOUNDS AS CELL ADHESION INHIBITORS MERCK & CO., INC. (US) 1998-12-03 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 (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-20070219252-A1 Vla-R Antagonists VCAM1, LTB4R, ITGA4 ITGB1 15/4885ITGA5 16/4885FKBP1A 4398/4885
US-20100179119-A1 Inhibitors of Integrin Alpha2Beta1 Based on Prolyl Diaminopropionic Acid Scaffold ITGA2B, ITGA2, ITGB2 ITGB1 4/4885ITGA5 9/4885FKBP1A 2093/4885

“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.