SCHEMBL7410359

SCHEMBL7410359

CC(C)c1cc(OCCCCCC(=O)O)cc2c1CN(COc1cc(C(F)(F)F)nn1-c1ccccc1)S2

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CASP3 P42574 1/20 0.38
ALDH1A1 P00352 2/20 0.36
KDM4E B2RXH2 1/20 0.36
FABP4 P15090 5/20 0.33
LTB4R Q15722 2/20 0.33
PDK2 Q15119 2/20 0.33
TGFBR1 P36897 1/20 0.33
HDAC1 Q13547 1/20 0.32
HDAC2 Q92769 1/20 0.32
FABP3 P05413 3/20 0.32
CDK8 P49336 1/20 0.32
MAPK14 Q16539 1/20 0.32
PPARD Q03181 1/20 0.32
FABP5 Q01469 1/20 0.32
HPGD P15428 1/20 0.32
HTT P42858 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
NPSR1 Q6W5P4 1/20 0.32
CARM1 Q86X55 2/20 0.32

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
SCHEMBL8615682 0.77 ELANE (0.45)
SCHEMBL8609837 0.74 ELANE (0.46)
SCHEMBL7410357 0.72 PDK2 (0.32) LTB4RPDK2HDAC1HDAC2PPARD
SCHEMBL7404141 0.68 ELANE (0.43)
SCHEMBL7399078 0.68 ELANE (0.46)
SCHEMBL7452856 0.62 ELANE (0.49)
SCHEMBL3756976 0.61 ALDH1A1 (0.65) ALDH1A1KDM4ETGFBR1HPGDSMN1; SMN2
SCHEMBL3756974 0.60 PTGS1 (0.50) CASP3ALDH1A1KDM4ETGFBR1
SCHEMBL14129178 0.58 PTGS1 (0.59) ALDH1A1KDM4ECARM1
SCHEMBL10727767 0.57 HDAC1 (0.71) ALDH1A1KDM4EPDK2HDAC1HDAC2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-1997010243-A1 2-(PYRAZOL-5-YL-OXYMETHYL)-1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDES AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM SANOFI (US) 1997-03-20 WO disclosed