SCHEMBL29953692

SCHEMBL29953692

COc1ccc(C=O)c(C)c1C

nearest known ligand 0.52

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.52
TSHR P16473 2/20 0.48
KDM4E B2RXH2 1/20 0.48
TDP1 Q9NUW8 1/20 0.48
ERN1 O75460 5/20 0.46
TLR2 O60603 1/20 0.46
TLR1 Q15399 1/20 0.46
TLR6 Q9Y2C9 1/20 0.46
PRKDC P78527 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.43
SRC P12931 1/20 0.42
TUBB1 Q9H4B7 1/20 0.41
TRIM24 O15164 1/20 0.41
TYR P14679 1/20 0.41
TRIM33 Q9UPN9 1/20 0.41
CA1 P00915 1/20 0.41
CA2 P00918 1/20 0.41
AOX1 Q06278 1/20 0.41

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
SCHEMBL851964 1.00 ALDH1A1 (0.52) ALDH1A1TSHRKDM4ETDP1ERN1
SCHEMBL1846692 0.88 ALDH1A1 (0.48) ALDH1A1TSHRKDM4ETDP1ERN1
SCHEMBL10541475 0.88 ALDH1A1 (0.48) ALDH1A1TSHRKDM4ETDP1ERN1
SCHEMBL7819525 0.83 ERN1 (0.46) ALDH1A1TSHRKDM4ETDP1ERN1
SCHEMBL12816057 0.83 ALDH1A1 (0.40) ALDH1A1TSHRKDM4ETDP1ERN1
SCHEMBL29818683 0.83 ALDH1A1 (0.48) ALDH1A1TSHRKDM4ETDP1ERN1
SCHEMBL29954368 0.83 ERN1 (0.66) ALDH1A1TSHRKDM4ETDP1ERN1
SCHEMBL738533 0.83 ERN1 (0.66) ALDH1A1TSHRKDM4ETDP1ERN1
SCHEMBL13605931 0.82 ERN1 (0.59) ALDH1A1ERN1TLR2TLR1TLR6
SCHEMBL6202266 0.82 ALDH1A1 (0.47) ALDH1A1TSHRKDM4ETDP1ERN1

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