SCHEMBL1094559

SCHEMBL1094559

CN=NC(C)(C#N)CC(=O)O

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HMGCR P04035 1/20 0.38
CHRM1 P11229 1/20 0.38
TBXA2R P21731 1/20 0.38
ADRA1A P35348 1/20 0.38
CYP2C19 P33261 2/20 0.37
HIF1A Q16665 2/20 0.37
CYP2D6 P10635 1/20 0.37
TSHR P16473 1/20 0.37
KDM4E B2RXH2 1/20 0.33
FFAR1 O14842 1/20 0.33
CPT2 P23786 1/20 0.33
TDP1 Q9NUW8 1/20 0.33

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
SCHEMBL786021 0.90 HMGCR (0.42) HMGCRCHRM1TBXA2RADRA1ACYP2C19
SCHEMBL15844297 0.90 HMGCR (0.42) HMGCRCHRM1TBXA2RADRA1ACYP2C19
SCHEMBL9351424 0.90 HMGCR (0.42) HMGCRCHRM1TBXA2RADRA1ACYP2C19
SCHEMBL11863591 0.84 HMGCR (0.38) HMGCRCHRM1TBXA2RADRA1ACYP2C19
SCHEMBL11863587 0.84 HMGCR (0.38) HMGCRCHRM1TBXA2RADRA1ACYP2C19
SCHEMBL19280362 0.73 HMGCR (0.48) HMGCRCHRM1TBXA2RADRA1ACYP2C19
SCHEMBL901520 0.71
SCHEMBL13703709 0.71 ACHE (0.31)
SCHEMBL27673 0.69 NAALAD2 (0.38) HMGCRCHRM1TBXA2RADRA1AHIF1A
SCHEMBL27672 0.69 NAALAD2 (0.38) HMGCRCHRM1TBXA2RADRA1AHIF1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8344090-B2 PDMS-PVP block copolymers DSM IP ASSETS B.V. (NL) 2013-01-01 US disclosed
US-8153728-B2 PDMS-PVP block copolymers DSM IP ASSETS B.V. (NL) 2012-04-10 US disclosed
US-20120083573-A1 NOVEL PDMS-PVP BLOCK COPOLYMERS PARAKKA JAMES (US) 2012-04-05 US disclosed
US-20100099829-A1 NOVEL PDMS-PVP BLOCK COPOLYMERS THE POLYMER TECHNOLOGY GROUP INCORPORATED (US) 2010-04-22 US disclosed