SCHEMBL28295095

SCHEMBL28295095

COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCC(N)=O

nearest known ligand 0.77

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.77
MEN1 O00255 5/20 0.67
KMT2A Q03164 5/20 0.67
SMN1; SMN2 Q16637 4/20 0.67
NPSR1 Q6W5P4 3/20 0.67
CYP2D6 P10635 2/20 0.56
CYP3A4 P08684 1/20 0.56
MAPT P10636 2/20 0.54
LMNA P02545 1/20 0.51
MAPK1 P28482 2/20 0.48
GAA P10253 1/20 0.48
TDP1 Q9NUW8 1/20 0.48
CYP2C9 P11712 1/20 0.47

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
SCHEMBL3470174 0.94 ALDH1A1 (0.68) ALDH1A1MEN1KMT2ASMN1; SMN2NPSR1
Hydrochloric Acid SCHEMBL2330762 0.94 ALDH1A1 (0.70) ALDH1A1MEN1KMT2ASMN1; SMN2NPSR1
SCHEMBL15214215 0.85 ALDH1A1 (0.63) ALDH1A1MEN1KMT2ASMN1; SMN2NPSR1
SCHEMBL13310981 0.75 CYP2D6 (0.71) ALDH1A1MEN1KMT2ASMN1; SMN2NPSR1
SCHEMBL3470314 0.73 MEN1 (0.59) ALDH1A1MEN1KMT2ASMN1; SMN2NPSR1
Hydrochloric Acid SCHEMBL2330425 0.73 ALDH1A1 (0.48) ALDH1A1MEN1KMT2ASMN1; SMN2NPSR1
SCHEMBL2462678 0.72 MAPT (0.68) ALDH1A1MEN1KMT2ASMN1; SMN2NPSR1
Hydrochloric Acid SCHEMBL2332426 0.72 MEN1 (0.61) ALDH1A1MEN1KMT2ASMN1; SMN2NPSR1
SCHEMBL2365016 0.72 CYP1A2 (0.72) ALDH1A1MEN1KMT2ASMN1; SMN2NPSR1
SCHEMBL2333441 0.72 S1PR2 (0.61) ALDH1A1MEN1KMT2ASMN1; SMN2NPSR1

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-109674797-B Application of small molecule as lysyl tRNA synthetase inhibitor 苏州大学 2021-06-01 CN disclosed
CN-109674797-A A kind of purposes of the inhibitor of small molecule as lysyl tRNA synzyme 苏州大学 2019-04-26 CN disclosed