SCHEMBL9538499

SCHEMBL9538499

CC(O)(CC#N)CC(=O)O

nearest known ligand 0.61

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
HMGCR P04035 1/20 0.61
CHRM1 P11229 1/20 0.61
TBXA2R P21731 1/20 0.61
ADRA1A P35348 1/20 0.61
CYP2C19 P33261 2/20 0.41
HIF1A Q16665 2/20 0.41
TSHR P16473 2/20 0.41
CYP2D6 P10635 1/20 0.41
ALDH1A1 P00352 2/20 0.37
CPT2 P23786 2/20 0.37
KDM4E B2RXH2 1/20 0.37
FFAR1 O14842 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
ACLY P53396 3/20 0.31
MEN1 O00255 1/20 0.31
KMT2A Q03164 1/20 0.31
TET2 Q6N021 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
SCHEMBL6898351 0.79 KDM4E (0.48) HMGCRCHRM1TBXA2RADRA1ACYP2C19
SCHEMBL2973761 0.77
Meglutol SCHEMBL28443 0.77 HMGCR (1.00) HMGCRCHRM1TBXA2RADRA1ACYP2C19
Meglutol SCHEMBL8718194 0.77 HMGCR (1.00) HMGCRCHRM1TBXA2RADRA1ACYP2C19
SCHEMBL2708250 0.77 TSHR (0.36) HMGCRCHRM1TBXA2RADRA1ACYP2C19
SCHEMBL2708246 0.77 TSHR (0.36) HMGCRCHRM1TBXA2RADRA1ACYP2C19
SCHEMBL2010919 0.76 HMGCR (0.41) HMGCRCHRM1TBXA2RADRA1ACYP2C19
SCHEMBL10781696 0.74 KMT2A (0.44) HMGCRCHRM1TBXA2RADRA1ATSHR
SCHEMBL29233028 0.73 ALDH1A1 (0.37) HMGCRCHRM1TBXA2RADRA1ACYP2C19
Acetic Acid SCHEMBL8752671 0.71 FFAR3 (0.35) HMGCRCHRM1TBXA2RADRA1ATSHR

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-0178106-B1 ENZYMATIC PROCESS NOVO NORDISK A/S (DK) 1993-03-31 EP disclosed
CN-85107055-A EMZYMATIC PROCESS 1986-06-10 CN disclosed
EP-0178106-A2 Enzymatic process NOVO NORDISK A/S (DK) 1986-04-16 EP disclosed