SCHEMBL4428093

SCHEMBL4428093

CN(CCOC(=O)COCC(=O)OCCN(C)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TXNRD1 Q16881 1/20 0.39
OPRD1 P41143 3/20 0.35
OPRM1 P35372 1/20 0.35
CYP1A2 P05177 1/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2C19 P33261 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
BLM P54132 1/20 0.34
PMP22 Q01453 1/20 0.34
PHLPP2 Q6ZVD8 1/20 0.32
KDM4E B2RXH2 1/20 0.30
ALDH1A1 P00352 1/20 0.30

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
SCHEMBL4413065 0.90 TXNRD1 (0.42) TXNRD1OPRD1OPRM1PHLPP2KDM4E
SCHEMBL4423408 0.90 TXNRD1 (0.40) TXNRD1OPRD1OPRM1PHLPP2KDM4E
SCHEMBL4427273 0.88 DNM1 (0.39) TXNRD1OPRD1OPRM1PHLPP2
SCHEMBL4427994 0.87 DNM1 (0.41) TXNRD1OPRD1OPRM1PHLPP2
SCHEMBL4418406 0.87 DNM1 (0.41) TXNRD1OPRD1OPRM1PHLPP2
SCHEMBL4420951 0.86 PHLPP2 (0.46) TXNRD1CYP1A2SMN1; SMN2BLMPMP22
SCHEMBL4428186 0.84 TXNRD1 (0.36) TXNRD1OPRD1OPRM1
SCHEMBL4415201 0.82 OPRD1 (0.36) TXNRD1OPRD1OPRM1ALDH1A1
SCHEMBL4420950 0.81 OPRD1 (0.36) TXNRD1OPRD1OPRM1KDM4EALDH1A1
SCHEMBL4427266 0.80 LSS (0.35) TXNRD1OPRD1OPRM1

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-1620475-B1 NOVEL TRIFUNCTIONAL PHOTOINITIATORS BASF SE (DE) 2009-11-11 EP 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