SCHEMBL30440488

SCHEMBL30440488

O=C(CC(=O)c1cccnc1)c1ccccc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PLOD2 O00469 3/20 1.00
ALDH1A1 P00352 4/20 0.69
CYP3A4 P08684 2/20 0.69
HPGD P15428 2/20 0.69
PLOD3 O60568 2/20 0.69
PLOD1 Q02809 2/20 0.69
CYP1A2 P05177 1/20 0.69
CYP2D6 P10635 1/20 0.69
CYP2C9 P11712 1/20 0.69
CYP2C19 P33261 1/20 0.69
HIF1A Q16665 1/20 0.69
L3MBTL1 Q9Y468 1/20 0.66
KMT2A Q03164 4/20 0.65
SMN1; SMN2 Q16637 3/20 0.65
MEN1 O00255 3/20 0.65
TDP1 Q9NUW8 2/20 0.65
KDM4E B2RXH2 1/20 0.65
MAPT P10636 1/20 0.65
ALOX15 P16050 1/20 0.65
CES1 P23141 1/20 0.65

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
SCHEMBL4625207 1.00 PLOD2 (1.00) PLOD2ALDH1A1CYP3A4HPGDPLOD3
SCHEMBL29554726 0.94 PLOD2 (0.89) PLOD2ALDH1A1CYP3A4HPGDPLOD3
SCHEMBL10320930 0.94 PLOD2 (0.89) PLOD2ALDH1A1CYP3A4HPGDPLOD3
SCHEMBL2694778 0.89 PLOD2 (0.79) PLOD2ALDH1A1CYP3A4HPGDPLOD3
SCHEMBL9199313 0.89 PLOD2 (0.79) PLOD2ALDH1A1CYP3A4HPGDPLOD3
SCHEMBL15395342 0.86 PLOD2 (0.75) PLOD2ALDH1A1CYP3A4HPGDPLOD3
SCHEMBL15395592 0.86 PLOD2 (0.75) PLOD2ALDH1A1CYP3A4HPGDPLOD3
SCHEMBL14110105 0.84 PLOD2 (0.72) PLOD2ALDH1A1CYP3A4HPGDPLOD3
SCHEMBL4805518 0.83 PLOD2 (0.71) PLOD2ALDH1A1CYP3A4HPGDPLOD3
SCHEMBL10578324 0.83 ALDH1A1 (0.83) PLOD2ALDH1A1PLOD3PLOD1HIF1A

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
CN-116217395-A Preparation method of beta-carbonyl compound 黄淮学院 2023-06-06 CN disclosed