SCHEMBL6130607

SCHEMBL6130607

COc1ccc2c(c1)C(=O)CC2.COc1ccc2c(c1)CCC2=O

nearest known ligand 0.58

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
MAPK14 Q16539 8/20 0.56
METAP1 P53582 2/20 0.53
MAOB P27338 1/20 0.52
KDM4E B2RXH2 1/20 0.50
HTT P42858 1/20 0.50
CYP19A1 P11511 1/20 0.50
MIF P14174 1/20 0.50

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
SCHEMBL268592 0.93 KDM4E (0.56) METAP1MAOBKDM4EHTTCYP19A1
SCHEMBL29392039 0.93 MAOB (0.54) MAPK14METAP1MAOBKDM4EHTT
SCHEMBL251842 0.93 MAOB (0.54) MAPK14METAP1MAOBKDM4EHTT
SCHEMBL3860885 0.93 MAPK14 (0.50) MAPK14METAP1MAOBCYP19A1
Water SCHEMBL28454486 0.91 KDM4E (0.54) METAP1MAOBKDM4EHTTCYP19A1
Butane SCHEMBL4688097 0.87 BRD4 (0.52) MAPK14METAP1MAOBKDM4EHTT
SCHEMBL5871789 0.86 MAOB (0.58) MAPK14METAP1MAOBCYP19A1
Acetic Acid SCHEMBL6934641 0.85 MAOB (0.51) MAPK14METAP1MAOBKDM4EHTT
SCHEMBL29756894 0.83 MAOA (0.58) MAPK14METAP1MAOBKDM4EHTT
SCHEMBL115638 0.83 MAOA (0.58) METAP1MAOBKDM4EHTTCYP19A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1435940-A4 TREATMENT OF SCLERODERMA CELL PATHWAYS INC (US) 2005-04-20 EP disclosed
EP-1435940-A1 TREATMENT OF SCLERODERMA Cell Pathways, Inc. (US) 2004-07-14 EP disclosed
EP-1435782-A1 TREATMENT FOR CYSTIC FIBROSIS Cell Pathways, Inc. (US) 2004-07-14 EP disclosed
WO-2003017765-A1 TREATMENT FOR CYSTIC FIBROSIS CELL PATHWAYS, INC. (US) 2003-03-06 WO disclosed
WO-2003017999-A1 TREATMENT OF SCLERODERMA CELL PATHWAYS, INC. (US) 2003-03-06 WO disclosed