SCHEMBL28041879

SCHEMBL28041879

COC(=O)c1ccc(C#Cc2ccccc2)c([N+](=O)[O-])c1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 1/20 0.52
POLB P06746 1/20 0.48
MEN1 O00255 2/20 0.48
KMT2A Q03164 2/20 0.48
MAPT P10636 3/20 0.47
GAA P10253 1/20 0.47
LMNA P02545 2/20 0.46
ALDH1A1 P00352 5/20 0.46
HPGD P15428 4/20 0.46
TDP1 Q9NUW8 2/20 0.46
GLA P06280 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
NPSR1 Q6W5P4 1/20 0.46
CYP3A4 P08684 1/20 0.45
TSHR P16473 1/20 0.45
KDM4E B2RXH2 1/20 0.45
CYP1A2 P05177 1/20 0.45
CYP2D6 P10635 1/20 0.45
CYP2C9 P11712 1/20 0.45
CYP2C19 P33261 1/20 0.45

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
SCHEMBL7881314 0.81 VCAM1 (0.53) VCAM1POLBMEN1KMT2AMAPT
SCHEMBL13987155 0.80 VCAM1 (0.44) VCAM1POLBMEN1KMT2AMAPT
SCHEMBL3218371 0.80 VCAM1 (0.58) VCAM1POLBMEN1KMT2AMAPT
SCHEMBL15208678 0.80 VCAM1 (0.58) VCAM1POLBMEN1KMT2AMAPT
SCHEMBL29643391 0.79 RAB9A (0.49) POLBMEN1KMT2AMAPTALDH1A1
SCHEMBL28641030 0.79 RAB9A (0.49) POLBMEN1KMT2AMAPTALDH1A1
SCHEMBL8869028 0.79 VCAM1 (0.51) VCAM1POLBMEN1KMT2AMAPT
SCHEMBL5666987 0.78 ALDH1A1 (0.51) MAPTGAALMNAALDH1A1HPGD
SCHEMBL6382362 0.77 ALDH1A1 (0.48) POLBMEN1KMT2AMAPTGAA
SCHEMBL29643377 0.76 TSHR (0.51) LMNAALDH1A1TDP1CYP3A4TSHR

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-113429424-B Preparation method of [1,2,4] oxadiazino indoline-3-ketone derivative 华侨大学 2022-06-07 CN claimed
CN-113429424-A Preparation method of [1,2,4] oxadiazino indoline-3-ketone derivative 华侨大学 2021-09-24 CN claimed
CN-113429424-B Preparation method of [1,2,4] oxadiazino indoline-3-ketone derivative 华侨大学 2022-06-07 CN disclosed
CN-113429424-A Preparation method of [1,2,4] oxadiazino indoline-3-ketone derivative 华侨大学 2021-09-24 CN disclosed
CN-105126909-A Application of immobilized palladium catalyst in synthesis of methyl 4-phenylethynyl-3-nitrobenzoate HUAIHAI INST TECHNOLOGY 2015-12-09 CN disclosed
CN-105126909-A Application of immobilized palladium catalyst in synthesis of methyl 4-phenylethynyl-3-nitrobenzoate HUAIHAI INST TECHNOLOGY 2015-12-09 CN disclosed