SCHEMBL4428571

SCHEMBL4428571

CC(C)(O)C(=O)c1ccc(C(NCCCCCCN)c2ccc(C(=O)C(C)(C)O)cc2)cc1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
OPRD1 P41143 1/20 0.38
PAOX Q6QHF9 2/20 0.35
ALDH1A1 P00352 3/20 0.35
HSD17B10 Q99714 2/20 0.35
LMNA P02545 1/20 0.35
MLYCD O95822 1/20 0.35
TLR2 O60603 1/20 0.33
HDAC3 O15379 3/20 0.32
HDAC1 Q13547 2/20 0.32
GRIA1 P42261 2/20 0.32
HDAC2 Q92769 1/20 0.32
KDM4E B2RXH2 1/20 0.32
CYP1A2 P05177 1/20 0.32
CYP3A4 P08684 1/20 0.32
CYP2C9 P11712 1/20 0.32
CYP2C19 P33261 1/20 0.32
SCN1A P35498 1/20 0.32
SCN2A Q99250 1/20 0.32
SCN3A Q9NY46 1/20 0.32
POLB P06746 1/20 0.31

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
SCHEMBL4422471 0.94 OPRD1 (0.39) OPRD1ALDH1A1HSD17B10LMNAMLYCD
SCHEMBL4428582 0.89 OPRD1 (0.40) OPRD1ALDH1A1HSD17B10LMNAMLYCD
SCHEMBL4417629 0.88 MLYCD (0.47) OPRD1ALDH1A1LMNAMLYCDHDAC3
SCHEMBL4424497 0.86 ALDH1A1 (0.46) OPRD1ALDH1A1HSD17B10LMNAMLYCD
SCHEMBL4413080 0.85 ALDH1A1 (0.46) OPRD1ALDH1A1HSD17B10LMNAMLYCD
SCHEMBL4418000 0.85 ALDH1A1 (0.50) OPRD1ALDH1A1HSD17B10LMNAMLYCD
SCHEMBL4416154 0.81 ALDH1A1 (0.39) OPRD1ALDH1A1HSD17B10LMNAMLYCD
SCHEMBL4420959 0.81 OPRD1 (0.36) OPRD1KDM4ECYP1A2CYP2C19
SCHEMBL4418549 0.79 ACHE (0.38) ALDH1A1LMNAMLYCD
SCHEMBL4413140 0.78 OPRD1 (0.43) OPRD1MLYCDHDAC1CYP3A4CYP2C9

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-1620475-B1 NOVEL TRIFUNCTIONAL PHOTOINITIATORS BASF SE (DE) 2009-11-11 EP disclosed
US-7462650-B2 Trifunctional photoinitiators CIBA SPECIALTY CHEMICALS CORPORATION (US) 2008-12-09 US disclosed
US-20060270748-A1 Novel trifunctional photoinitiators IGM GROUP B.V. (NL) 2006-11-30 US disclosed
EP-1620475-A1 NOVEL TRIFUNCTIONAL PHOTOINITIATORS Ciba SC Holding AG (CH) 2006-02-01 EP disclosed
WO-2004099262-A1 NOVEL TRIFUNCTIONAL PHOTOINITIATORS CIBA SPECIALTY CHEMICALS HOLDING INC. (CH) 2004-11-18 WO disclosed