SCHEMBL27416780

SCHEMBL27416780

CC(C)C(O)C#CCCc1ccccc1

nearest known ligand 0.43

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
FFAR1 O14842 1/20 0.41
FFAR4 Q5NUL3 1/20 0.41
GRM5 P41594 1/20 0.41
TRPA1 O75762 3/20 0.41
TDP1 Q9NUW8 1/20 0.39
KCNH2 Q12809 1/20 0.38
TSHR P16473 1/20 0.38
ALDH1A1 P00352 1/20 0.37
SIGMAR1 Q99720 2/20 0.37
CYP2D6 P10635 1/20 0.37
CYP2C9 P11712 1/20 0.37
CYP2C19 P33261 1/20 0.37
KMT2A Q03164 1/20 0.37

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
SCHEMBL27416779 1.00 FFAR1 (0.41) FFAR1FFAR4GRM5TRPA1TDP1
SCHEMBL16344430 0.87 FFAR1 (0.42) FFAR1FFAR4GRM5TRPA1TDP1
SCHEMBL11356263 0.76 FFAR1 (0.41) FFAR1FFAR4GRM5TRPA1TDP1
SCHEMBL21494233 0.75 SMN1; SMN2 (0.44) FFAR1FFAR4TSHRALDH1A1CYP2D6
SCHEMBL16673114 0.75 FFAR1 (0.43) FFAR1FFAR4GRM5TSHRALDH1A1
SCHEMBL9303814 0.75 ALDH1A1 (0.52) FFAR1FFAR4GRM5TRPA1TDP1
SCHEMBL16673461 0.73 FFAR1 (0.44) FFAR1FFAR4GRM5KCNH2TSHR
SCHEMBL9049066 0.72 ALOX5 (0.47) FFAR1FFAR4
SCHEMBL168227 0.71 FFAR1 (0.49) FFAR1FFAR4GRM5TDP1KCNH2
SCHEMBL3919310 0.71 GRM5 (0.49) FFAR1FFAR4GRM5TDP1KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-1112355-C Difluore methane-sulfonic acid metal reagent, and its synthetic method and use SHANGHAI INST ORGANIC CHEM (CN) 2003-06-25 CN disclosed
CN-1314344-A Difluore methane-sulfonic acid metal reagent, and its synthetic method and use SHANGHAI INST ORGANIC CHEM (CN) 2001-09-26 CN disclosed