SCHEMBL5492899

SCHEMBL5492899

COc1ccc2[nH]cc(C(=O)NCCCC[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)C(=O)O)c2c1

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ACHE P22303 1/20 0.47
HTR4 Q13639 2/20 0.45
FKBP1A P62942 1/20 0.45
HCRTR1 O43613 7/20 0.45
HCRTR2 O43614 7/20 0.45
CYP3A4 P08684 1/20 0.45
LMNA P02545 1/20 0.44
DRD2 P14416 1/20 0.43
DRD3 P35462 1/20 0.43
KCNQ1 P51787 1/20 0.43
RAB9A P51151 1/20 0.42
ITGA4 P13612 2/20 0.42
KDM4E B2RXH2 1/20 0.42
ALDH1A1 P00352 1/20 0.42
GAA P10253 1/20 0.42
MAPT P10636 1/20 0.42
ITGB1 P05556 1/20 0.42
ITGA2 P17301 1/20 0.42

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
SCHEMBL5492630 0.81 HCRTR1 (0.54) FKBP1AHCRTR1HCRTR2CYP3A4KCNQ1
SCHEMBL5494189 0.81 FKBP1A (0.67) FKBP1ALMNARAB9AITGA4GAA
SCHEMBL5495539 0.79 FKBP1A (0.51) ACHEFKBP1ALMNARAB9AITGA4
SCHEMBL5496177 0.78 FKBP1A (0.56) FKBP1ACYP3A4LMNAITGA4ALDH1A1
SCHEMBL5497980 0.78 FKBP1A (0.58) FKBP1ALMNARAB9AITGA4GAA
SCHEMBL5495223 0.77 FKBP1A (0.54) FKBP1ALMNARAB9AITGA4ALDH1A1
SCHEMBL5491587 0.77 FKBP1A (0.54) FKBP1ALMNARAB9AITGA4ALDH1A1
SCHEMBL5495635 0.76 FKBP1A (0.50) FKBP1AHCRTR1HCRTR2LMNARAB9A
SCHEMBL7504408 0.76 HCRTR1 (0.40) FKBP1AHCRTR1HCRTR2CYP3A4LMNA
SCHEMBL5495567 0.75 FKBP1A (0.59) FKBP1ALMNARAB9AITGA4ITGB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20030065185-A1 Dipeptide and related compounds which inhibit leukocyte adhesion mediated by VLA-4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2003-04-03 US claimed
US-6423688-B1 Dipeptide and related compounds which inhibit leukocyte adhesion mediated by VLA-4 ATHENA NEUROSCIENCES, INC. 2002-07-23 US claimed
US-7288526-B2 Dipeptide and related compounds which inhibit leukocyte adhesion mediated by VLA-4 ELAN PHARMACEUTICALS, INC. (US) 2007-10-30 US disclosed
US-20030065185-A1 Dipeptide and related compounds which inhibit leukocyte adhesion mediated by VLA-4 BIOGEN IDEC INTERNATIONAL HOLDING LTD. (BM) 2003-04-03 US disclosed
US-6423688-B1 Dipeptide and related compounds which inhibit leukocyte adhesion mediated by VLA-4 ATHENA NEUROSCIENCES, INC. 2002-07-23 US disclosed
EP-1001971-A1 DIPEPTIDE AND RELATED COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2000-05-24 EP disclosed
WO-1999006432-A1 DIPEPTIDE AND RELATED 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-20030065185-A1 Dipeptide and related compounds which inhibit leukocyte adhesion mediated by VLA-4 VCAM1, ICAM1, IL4I1 ACHE 1292/4885HTR4 526/4885FKBP1A 4722/4885

“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.