SCHEMBL28290537

SCHEMBL28290537

CC(O[SH](=O)=O)c1cc([N+](=O)[O-])ccc1F

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.46
HIF1A Q16665 1/20 0.46
GAA P10253 2/20 0.40
HTT P42858 2/20 0.39
THRB P10828 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
TDP1 Q9NUW8 3/20 0.38
TSHR P16473 2/20 0.38
LMNA P02545 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
HSPB1 P04792 4/20 0.37
CYP3A4 P08684 2/20 0.36
GPR35 Q9HC97 1/20 0.36
KMT2A Q03164 1/20 0.36
POLB P06746 1/20 0.35

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
SCHEMBL28290498 0.82 MAPT (0.47) ALDH1A1HIF1AGAAHTTTHRB
SCHEMBL28290421 0.81 MAPT (0.41) ALDH1A1GAAHTTTDP1LMNA
SCHEMBL3641932 0.79 ALDH1A1 (0.56) ALDH1A1HIF1AGAAHTTTHRB
SCHEMBL31506366 0.79 ALDH1A1 (0.56) ALDH1A1HIF1AGAAHTTTHRB
SCHEMBL16960112 0.76 ALDH1A1 (0.53) ALDH1A1HIF1AGAAHTTTHRB
SCHEMBL5693765 0.76 ALDH1A1 (0.53) ALDH1A1HIF1AGAAHTTTHRB
SCHEMBL1030342 0.76 ALDH1A1 (0.60) ALDH1A1HIF1AGAATDP1TSHR
SCHEMBL29744802 0.76 ALDH1A1 (0.60) ALDH1A1HIF1AGAATDP1TSHR
SCHEMBL17106594 0.74 MAPT (0.45) ALDH1A1GAAL3MBTL1TDP1TSHR
SCHEMBL28290413 0.74 ALDH1A1 (0.48) ALDH1A1GAAHTTTDP1LMNA

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-109562111-A CK2 inhibitor, its composition and method 北极星药业股份有限公司 2019-04-02 CN disclosed