SCHEMBL29200599

SCHEMBL29200599

COc1cc(C(N)=O)cc([N+](=O)[O-])c1CCCO

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 8/20 0.46
SMN1; SMN2 Q16637 3/20 0.46
ALDH1A1 P00352 1/20 0.44
BPTF Q12830 1/20 0.41
POLB P06746 3/20 0.41
LMNA P02545 1/20 0.41
GAA P10253 1/20 0.40
PRMT5 O14744 1/20 0.40
WDR77 Q9BQA1 1/20 0.40
TDP1 Q9NUW8 2/20 0.40
CYP3A4 P08684 2/20 0.40
CYP1A2 P05177 1/20 0.40
CYP2D6 P10635 1/20 0.40
CYP2C19 P33261 1/20 0.40
PARP1 P09874 1/20 0.40
TSHR P16473 1/20 0.40
APOBEC3A P31941 1/20 0.40
HTT P42858 1/20 0.40
APOBEC3G Q9HC16 1/20 0.40
KDM4E B2RXH2 1/20 0.40

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
SCHEMBL30803057 1.00 MAPT (0.46) MAPTSMN1; SMN2ALDH1A1BPTFPOLB
SCHEMBL7373096 0.78 TSHR (0.59) MAPTSMN1; SMN2ALDH1A1BPTFPOLB
SCHEMBL30283302 0.78 TSHR (0.59) MAPTSMN1; SMN2ALDH1A1BPTFPOLB
SCHEMBL19436450 0.76 MAPT (0.50) MAPTSMN1; SMN2ALDH1A1POLBLMNA
SCHEMBL23077561 0.76 TTR (0.51) MAPTSMN1; SMN2ALDH1A1POLBLMNA
SCHEMBL28154683 0.74 HTT (0.46) MAPTSMN1; SMN2ALDH1A1TDP1CYP3A4
SCHEMBL22121409 0.74 PRSS1 (0.48) MAPTSMN1; SMN2ALDH1A1POLBLMNA
SCHEMBL22121138 0.73 MAPT (0.39) MAPTSMN1; SMN2ALDH1A1BPTFPOLB
SCHEMBL20066389 0.73 PRSS1 (0.50) MAPTSMN1; SMN2ALDH1A1POLBLMNA
SCHEMBL30947784 0.73 MAPT (0.47) MAPTSMN1; SMN2ALDH1A1POLBLMNA

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-117658992-A Benzimidazole compound, preparation method and pharmaceutical application thereof 中国医学科学院药物研究所 2024-03-08 CN disclosed