SCHEMBL29954769

SCHEMBL29954769

CC(C)Oc1cc(C(F)(F)F)ccc1B(O)O

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MGLL Q99685 2/20 0.41
PDE2A O00408 2/20 0.40
SCN8A Q9UQD0 1/20 0.40
SCN10A Q9Y5Y9 1/20 0.40
RXFP1 Q9HBX9 1/20 0.40
KDM4E B2RXH2 1/20 0.40
USP2 O75604 1/20 0.40
ALDH1A1 P00352 1/20 0.40
HPGD P15428 1/20 0.40
CYP2C19 P33261 1/20 0.40
HSD17B10 Q99714 1/20 0.40
SLC6A9 P48067 1/20 0.38
ORAI1 Q96D31 1/20 0.37
ORAI2 Q96SN7 1/20 0.37
ORAI3 Q9BRQ5 1/20 0.37
TRPV6 Q9H1D0 1/20 0.37
CYP3A4 P08684 1/20 0.37
CYP3A5 P20815 1/20 0.37
NPSR1 Q6W5P4 1/20 0.36
RXRA P19793 1/20 0.36

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
SCHEMBL12847220 0.88 MGLL (0.40) MGLLPDE2ASCN8ASCN10ARXFP1
SCHEMBL29952234 0.88 MGLL (0.40) MGLLPDE2ASCN8ASCN10ARXFP1
SCHEMBL2463852 0.82 ENPP2 (0.47) MGLLKDM4EUSP2ALDH1A1HPGD
SCHEMBL29954889 0.82 ENPP2 (0.47) MGLLKDM4EUSP2ALDH1A1HPGD
SCHEMBL25368443 0.81 MGLL (0.42) MGLLPDE2ASCN8ASCN10ARXFP1
SCHEMBL4618735 0.81 HTR2A (0.41) MGLLPDE2AKDM4EUSP2ALDH1A1
SCHEMBL29953373 0.78 CYP2C19 (0.51) MGLLPDE2ASCN8ASCN10ARXFP1
SCHEMBL15009911 0.78 CYP2C19 (0.51) MGLLPDE2ASCN8ASCN10ARXFP1
SCHEMBL26978410 0.77 ALDH1A1 (0.55) SCN8ASCN10ARXFP1KDM4EUSP2
SCHEMBL957598 0.77 ALDH1A1 (0.41) PDE2ASCN8ASCN10ARXFP1KDM4E

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
US-20220340893-A1 BI-FUNCTIONAL COMPLEXES AND METHODS FOR MAKING AND USING SUCH COMPLEXES NUEVOLUTION A/S (DK) 2022-10-27 US disclosed