SCHEMBL4773578

SCHEMBL4773578

CC(C)COC(=O)N[C@H](CCO)Cc1ccc(C(=O)CBr)cc1

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 1/20 0.38
HTT P42858 2/20 0.37
TSHR P16473 2/20 0.37
LMNA P02545 1/20 0.37
ALOX15 P16050 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
GSK3B P49841 4/20 0.37
CYP3A4 P08684 2/20 0.36
CYP1A2 P05177 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
CTRB1 P17538 2/20 0.36
CSNK2A2 P19784 1/20 0.35
CSNK2A1 P68400 1/20 0.35
ITGB3 P05106 1/20 0.35
ITGAV P06756 1/20 0.35
PTPN1 P18031 2/20 0.34
MME P08473 1/20 0.34
ACE P12821 1/20 0.34

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
SCHEMBL2617325 0.82 ATM (0.48) ITGB3ACE
SCHEMBL13162614 0.82 ATM (0.48) ITGB3ACE
SCHEMBL4774732 0.82 LMNA (0.40) SMN1; SMN2HTTTSHRLMNAALOX15
SCHEMBL3222270 0.80 GSK3B (0.44) GSK3BCYP3A4CTRB1PTPN1MME
SCHEMBL13643171 0.74 GSK3B (0.49) GSK3BPTPN1
SCHEMBL3233445 0.73 CENPE (0.52) CSNK2A1
SCHEMBL4583554 0.72 CYP3A4 (0.61) SMN1; SMN2HTTTSHRLMNAALOX15
SCHEMBL4073213 0.72 CYP3A4 (0.61) SMN1; SMN2HTTTSHRLMNAALOX15
SCHEMBL2617351 0.72 CTRB1 (0.55) SMN1; SMN2LMNAALOX15CYP3A4CTRB1
SCHEMBL4818283 0.72 GSK3B (0.57) TSHRLMNAGSK3BCYP2C9PTPN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1742907-A4 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS CYTOKINETICS INC (US) 2008-01-02 EP disclosed
EP-1742907-A2 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS Cytokinetics, Inc. (US) 2007-01-17 EP disclosed
WO-2005107762-A2 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS CYTOKINETICS, INC. (US) 2005-11-17 WO disclosed