SCHEMBL18174935

SCHEMBL18174935

Cc1cccc(OCC(C)(C)C(=O)O)c1C#N

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2C9 P11712 2/20 0.56
SSTR4 P31391 4/20 0.41
DGAT1 O75907 3/20 0.40
PPARG P37231 2/20 0.40
CYP1A2 P05177 2/20 0.40
TTR P02766 1/20 0.40
CYP2C8 P10632 1/20 0.40
CHRM1 P11229 1/20 0.40
TSHR P16473 1/20 0.40
ADRA1A P35348 1/20 0.40
HTR2B P41595 1/20 0.40
PPARA Q07869 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
SLCO1B3 Q9NPD5 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
CISD1 Q9NZ45 1/20 0.40
SLCO1B1 Q9Y6L6 1/20 0.40
SSTR1 P30872 1/20 0.39
MRGPRX4 Q96LA9 2/20 0.38
EGLN2 Q96KS0 1/20 0.38

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
SCHEMBL617944 0.85 CYP2C9 (0.48) CYP2C9SSTR4DGAT1PPARGCYP1A2
SCHEMBL16479679 0.85 CYP2C9 (0.48) CYP2C9SSTR4DGAT1SSTR1MRGPRX4
SCHEMBL18174934 0.83 CYP2C9 (0.41) CYP2C9SSTR4PPARGSSTR1MRGPRX4
SCHEMBL13476058 0.81 ALDH1A1 (0.46) CYP2C9TSHRTDP1ALDH1A1NPSR1
SCHEMBL30783156 0.81 SSTR4 (0.59) CYP2C9SSTR4DGAT1TSHRHTR2B
SCHEMBL21749098 0.81 SSTR4 (0.59) CYP2C9SSTR4DGAT1TSHRHTR2B
SCHEMBL5850317 0.81 CYP2C9 (0.67) CYP2C9SSTR4PPARGCYP1A2TTR
SCHEMBL16951877 0.74 CYP1A2 (0.43) CYP1A2SMN1; SMN2TDP1HPGDALDH1A1
SCHEMBL5491840 0.73 MRGPRX4 (0.45) TSHRTDP1MRGPRX4HPGDALDH1A1
SCHEMBL12219488 0.73 SSTR4 (0.40) CYP2C9SSTR4DGAT1TSHRSMN1; 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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3085699-A2 PROCESSES AND INTERMEDIATES FOR MAKING SWEET TASTE ENHANCERS Senomyx, Inc. (US) 2016-10-26 EP disclosed