SCHEMBL29952092

SCHEMBL29952092

COc1cc(C=O)ccc1OCC(=O)NC(C)(C)C

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 2/20 1.00
ALDH1A1 P00352 9/20 0.79
SMN1; SMN2 Q16637 3/20 0.74
FDPS P14324 1/20 0.58
KDM4E B2RXH2 2/20 0.57
CYP2C19 P33261 3/20 0.56
CYP2D6 P10635 2/20 0.56
CYP1A2 P05177 2/20 0.54
CYP3A4 P08684 1/20 0.54
TSHR P16473 1/20 0.54
L3MBTL1 Q9Y468 1/20 0.53
MAPT P10636 3/20 0.52
HPGD P15428 2/20 0.52
LMNA P02545 1/20 0.52
HSP90AA1 P07900 1/20 0.52
CYP2C9 P11712 1/20 0.52
GAA P10253 1/20 0.52
ALOX15 P16050 1/20 0.52
MAPK1 P28482 1/20 0.52
CASP1 P29466 1/20 0.52

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
SCHEMBL29950552 0.95 POLB (0.90) POLBALDH1A1SMN1; SMN2FDPSKDM4E
SCHEMBL29951504 0.88 ALDH1A1 (1.00) POLBALDH1A1SMN1; SMN2KDM4EL3MBTL1
SCHEMBL2552984 0.85 ALDH1A1 (1.00) POLBALDH1A1SMN1; SMN2FDPSKDM4E
SCHEMBL29951968 0.84 POLB (0.73) POLBALDH1A1SMN1; SMN2KDM4ECYP2C19
SCHEMBL29952641 0.83 ALDH1A1 (1.00) POLBALDH1A1SMN1; SMN2FDPSKDM4E
SCHEMBL2562497 0.83 ALDH1A1 (0.76) POLBALDH1A1SMN1; SMN2FDPSKDM4E
SCHEMBL2284391 0.82 ALDH1A1 (0.74) POLBALDH1A1SMN1; SMN2FDPSKDM4E
SCHEMBL2562135 0.82 ALDH1A1 (0.74) POLBALDH1A1SMN1; SMN2FDPSKDM4E
SCHEMBL15331508 0.81 ALDH1A1 (0.81) POLBALDH1A1SMN1; SMN2FDPSKDM4E
SCHEMBL6536289 0.80 POLB (0.74) POLBALDH1A1SMN1; SMN2FDPSKDM4E

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