SCHEMBL6498043

SCHEMBL6498043

COc1cc(OC)cc(C(=O)NCC(NC(=O)C2CCN(C(=O)C=Cc3ccc(SC)c(Cl)c3Cl)CC2)C(=O)O)c1

nearest known ligand 0.47

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ITGAL P20701 8/20 0.47
ITGB2 P05107 7/20 0.47
ICAM1 P05362 7/20 0.47
CAPN1 P07384 3/20 0.39
KMT2A Q03164 2/20 0.37
POLB P06746 1/20 0.37
NPC1 O15118 3/20 0.37
RAB9A P51151 3/20 0.37
APOBEC3A P31941 1/20 0.37
APOBEC3G Q9HC16 1/20 0.37
ALDH1A1 P00352 1/20 0.37
PTGS1 P23219 1/20 0.36
PTGS2 P35354 1/20 0.36
MEN1 O00255 1/20 0.36
USP2 O75604 1/20 0.35
MAPK1 P28482 1/20 0.35
ENPP2 Q13822 1/20 0.35

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
SCHEMBL6498020 1.00 ITGAL (0.47) ITGALITGB2ICAM1CAPN1KMT2A
SCHEMBL6498029 1.00 ITGAL (0.47) ITGALITGB2ICAM1CAPN1KMT2A
SCHEMBL6500735 0.94 ITGAL (0.47) ITGALITGB2ICAM1CAPN1NPC1
SCHEMBL6500717 0.94 ITGAL (0.47) ITGALITGB2ICAM1CAPN1NPC1
SCHEMBL6500725 0.94 ITGAL (0.47) ITGALITGB2ICAM1CAPN1NPC1
SCHEMBL6497139 0.93 ITGAL (0.48) ITGALITGB2ICAM1CAPN1POLB
SCHEMBL6497150 0.93 ITGAL (0.48) ITGALITGB2ICAM1CAPN1POLB
SCHEMBL6497168 0.93 ITGAL (0.48) ITGALITGB2ICAM1CAPN1POLB
SCHEMBL6497963 0.91 ITGAL (0.49) ITGALITGB2ICAM1CAPN1NPC1
SCHEMBL6497948 0.91 ITGAL (0.49) ITGALITGB2ICAM1CAPN1NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2005016883-A2 ACRYLAMIDE DERIVATIVES AS VLA-1 INTEGRIN ANTAGONISTS AND USES THEREOF ICOS CORPORATION (US) 2005-02-24 WO claimed
WO-2005016883-A2 ACRYLAMIDE DERIVATIVES AS VLA-1 INTEGRIN ANTAGONISTS AND USES THEREOF ICOS CORPORATION (US) 2005-02-24 WO disclosed