SCHEMBL4892128

SCHEMBL4892128

CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)CC

nearest known ligand 0.47

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.47
CA9 Q16790 1/20 0.47
TDP1 Q9NUW8 3/20 0.47
MAPK1 P28482 2/20 0.47
ALDH1A1 P00352 2/20 0.47
MAPT P10636 1/20 0.47
EYA3 Q99504 2/20 0.43
PTPN1 P18031 1/20 0.43
TTR P02766 1/20 0.42
HTT P42858 2/20 0.42
LMNA P02545 1/20 0.42
EIF4A1 P60842 3/20 0.41
L3MBTL1 Q9Y468 1/20 0.40
NPC1 O15118 1/20 0.40
RAB9A P51151 1/20 0.40
KDM1A O60341 1/20 0.39

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
SCHEMBL4274820 0.89 CA12 (0.48) CA12CA9TDP1MAPK1ALDH1A1
SCHEMBL4883958 0.89 CA12 (0.57) CA12CA9TDP1MAPK1ALDH1A1
SCHEMBL811950 0.88 CA12 (0.47) CA12CA9TDP1MAPK1ALDH1A1
SCHEMBL4891172 0.85 EYA3 (0.57) TDP1MAPK1EYA3PTPN1TTR
SCHEMBL15362406 0.84 EYA3 (0.53) TDP1MAPK1ALDH1A1MAPTEYA3
SCHEMBL4891187 0.84 CA12 (0.44) CA12CA9TDP1MAPK1ALDH1A1
SCHEMBL282873 0.84 EYA3 (0.65) CA12CA9TDP1MAPK1EYA3
SCHEMBL29464057 0.84 EYA3 (0.65) CA12CA9TDP1MAPK1EYA3
SCHEMBL12964086 0.83 EYA3 (0.52) TDP1MAPK1EYA3PTPN1TTR
SCHEMBL446008 0.83 EYA3 (0.52) TDP1MAPK1EYA3PTPN1TTR

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
US-20080154049-A1 for acylation of an aromatic compound, comprising reacting an aromatic compound and an acylating agent of the carboxylic acid type, in the presence of a Lewis acid and of a silylated reagent selected from the group consisting of halosilanes and halosiloxanes. SHASUN PHARMA SOLUTIONS LIMITED (GB) 2008-06-26 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20080154049-A1 for acylation of an aromatic compound, comprising reacting an aromatic compound and an acylating agent of the carboxylic acid type, in the presence of a Lewis acid and of a silylated reagent selected from the group consisting of halosilanes and halosiloxanes. AADAC, APEH, DDC CA12 418/4885CA9 211/4885TDP1 4532/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.