SCHEMBL4420959

SCHEMBL4420959

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

nearest known ligand 0.36

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
OPRD1 P41143 1/20 0.36
KDM4E B2RXH2 6/20 0.34
TACR2 P21452 1/20 0.33
CA2 P00918 4/20 0.32
SMN1; SMN2 Q16637 2/20 0.32
MEN1 O00255 1/20 0.30
HTT P42858 1/20 0.30
KMT2A Q03164 1/20 0.30
TDP1 Q9NUW8 1/20 0.30
ADORA2A P29274 1/20 0.30
ADORA1 P30542 1/20 0.30
CYP1A2 P05177 1/20 0.30
CYP2D6 P10635 1/20 0.30
CYP2C19 P33261 1/20 0.30
AKT1 P31749 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
SCHEMBL4418619 0.94 OPRD1 (0.36) OPRD1KDM4ESMN1; SMN2MEN1HTT
SCHEMBL4421945 0.89 OPRD1 (0.34) OPRD1KDM4ESMN1; SMN2MEN1HTT
SCHEMBL4428582 0.85 OPRD1 (0.40) OPRD1MEN1KMT2ACYP1A2AKT1
SCHEMBL4422471 0.83 OPRD1 (0.39) OPRD1AKT1
SCHEMBL4418809 0.83 ALDH1A1 (0.40) OPRD1SMN1; SMN2MEN1HTTKMT2A
SCHEMBL4428571 0.81 OPRD1 (0.38) OPRD1KDM4ECYP1A2CYP2C19
SCHEMBL4416154 0.78 ALDH1A1 (0.39) OPRD1SMN1; SMN2AKT1
SCHEMBL4414465 0.76 CA12 (0.36) OPRD1SMN1; SMN2MEN1HTTKMT2A
SCHEMBL4418000 0.76 ALDH1A1 (0.50) OPRD1AKT1
SCHEMBL4413080 0.76 ALDH1A1 (0.46) OPRD1SMN1; SMN2

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