SCHEMBL5690486

SCHEMBL5690486

COC(=O)[C@H](Cc1cccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1

nearest known ligand 0.54

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HCRTR1 O43613 9/20 0.54
HCRTR2 O43614 9/20 0.54
MEN1 O00255 1/20 0.50
KMT2A Q03164 1/20 0.50
POLB P06746 1/20 0.49
MAPT P10636 1/20 0.49
USP2 O75604 1/20 0.48
MAPK1 P28482 2/20 0.48
TSHR P16473 1/20 0.48
TP53 P04637 2/20 0.48
KDM4E B2RXH2 1/20 0.48
CYP3A4 P08684 2/20 0.47
SIRT2 Q8IXJ6 2/20 0.47
ALDH1A1 P00352 1/20 0.47
GAA P10253 1/20 0.47
LMNA P02545 1/20 0.47
NPSR1 Q6W5P4 1/20 0.47
L3MBTL1 Q9Y468 1/20 0.46

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
SCHEMBL5692071 0.94 HCRTR1 (0.53) HCRTR1HCRTR2MEN1KMT2APOLB
SCHEMBL5690951 0.91 KMT2A (0.57) HCRTR1HCRTR2MEN1KMT2AMAPK1
SCHEMBL5690682 0.91 HCRTR1 (0.51) HCRTR1HCRTR2POLBMAPTUSP2
SCHEMBL5690698 0.85 MAPK1 (0.53) HCRTR1HCRTR2MEN1KMT2AMAPK1
SCHEMBL5690998 0.85 ITGB1 (0.59) MEN1KMT2AMAPK1TSHRALDH1A1
SCHEMBL5691000 0.85 ITGB1 (0.59) MEN1KMT2AMAPK1TSHRALDH1A1
SCHEMBL5690979 0.84 ALDH1A1 (0.53) HCRTR1HCRTR2POLBMAPTMAPK1
SCHEMBL5690737 0.83 MAPK1 (0.51) HCRTR1HCRTR2MEN1KMT2APOLB
SCHEMBL5690734 0.83 MAPK1 (0.51) HCRTR1HCRTR2MEN1KMT2APOLB
SCHEMBL5690275 0.83 MAPK1 (0.51) HCRTR1HCRTR2MEN1KMT2APOLB

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
EP-1001974-B1 4-AMINO-PHENYLALANINE TYPE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARM INC (US) 2006-05-24 EP claimed
EP-1001974-A1 4-AMINO-PHENYLALANINE TYPE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2000-05-24 EP claimed
WO-1999006434-A1 4-AMINO-PHENYLALANINE TYPE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS INC. (US) 1999-02-11 WO claimed
EP-1001974-B1 4-AMINO-PHENYLALANINE TYPE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARM INC (US) 2006-05-24 EP disclosed
US-6291453-B1 4-amino-phenylalanine type compounds which inhibit leukocyte adhesion mediated by VLA-4 ATHENA NEUROSCIENCES, INC. 2001-09-18 US disclosed
EP-1001974-A1 4-AMINO-PHENYLALANINE TYPE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 Elan Pharmaceuticals, Inc. (US) 2000-05-24 EP disclosed
WO-1999006434-A1 4-AMINO-PHENYLALANINE TYPE COMPOUNDS WHICH INHIBIT LEUKOCYTE ADHESION MEDIATED BY VLA-4 ELAN PHARMACEUTICALS INC. (US) 1999-02-11 WO disclosed