SCHEMBL8203776

SCHEMBL8203776

CC(=O)N[C@@H]1[C@@H](OC(C)CN(C(=O)[C@H](C)N)[C@H](CCC(=O)O)C(N)=O)[C@H](OC(=O)CC[C@@H](C(N)=O)N(CC(C)O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)C(=O)[C@H](C)N)[C@@H](CO)O[C@@H]1O

nearest known ligand 0.52

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
NOD2 Q9HC29 1/20 0.52
MAPK1 P28482 1/20 0.48
ESR1 P03372 2/20 0.38
PGR P06401 2/20 0.38
HTR1A P08908 1/20 0.38
ADORA3 P0DMS8 1/20 0.38
AR P10275 1/20 0.38
CHRM1 P11229 1/20 0.38
TBXA2R P21731 1/20 0.38
PTGS1 P23219 1/20 0.38
ADRA1A P35348 1/20 0.38
KCNH2 Q12809 1/20 0.38
SELP P16109 5/20 0.35
ALDH1A1 P00352 1/20 0.35
THRB P10828 1/20 0.35
TLR4 O00206 1/20 0.31
LGALS8 O00214 1/20 0.31
LGALS3 P17931 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
Alanine SCHEMBL11120060 0.94 NOD2 (0.56) NOD2MAPK1ESR1PGRHTR1A
SCHEMBL342953 0.94 NOD2 (0.57) NOD2MAPK1ESR1PGRHTR1A
SCHEMBL5270133 0.94 NOD2 (0.57) NOD2MAPK1ESR1PGRHTR1A
SCHEMBL3229330 0.94 NOD2 (0.57) NOD2MAPK1ESR1PGRHTR1A
Water SCHEMBL769017 0.93 NOD2 (0.57) NOD2MAPK1ESR1PGRHTR1A
SCHEMBL4452390 0.88 NOD2 (0.55) NOD2MAPK1ESR1PGRHTR1A
SCHEMBL4450131 0.88 NOD2 (0.55) NOD2MAPK1ESR1PGRHTR1A
SCHEMBL10598564 0.88 MAPK1 (0.57) NOD2MAPK1ESR1PGRHTR1A
SCHEMBL8539918 0.88 NOD2 (0.55) NOD2MAPK1ESR1PGRHTR1A
SCHEMBL4446205 0.88 NOD2 (0.55) NOD2MAPK1ESR1PGRHTR1A

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-0831793-A4 PROTEIN PARTICLES FOR THERAPEUTIC AND DIAGNOSTIC USE HEMOSPHERE INC (US) 2000-11-15 EP disclosed
EP-0831793-A1 PROTEIN PARTICLES FOR THERAPEUTIC AND DIAGNOSTIC USE HEMOSPHERE, INC. (US) 1998-04-01 EP disclosed
WO-1996039128-A1 PROTEIN PARTICLES FOR THERAPEUTIC AND DIAGNOSTIC USE HEMOSPHERE, INC. (US) 1996-12-12 WO disclosed