SCHEMBL3353890

SCHEMBL3353890

CCOC(=O)C(C(=O)OCC)c1cc(OC)c(Cl)cc1[N+](=O)[O-]

nearest known ligand 0.45

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.45
KDM4E B2RXH2 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
LMNA P02545 2/20 0.41
HTT P42858 1/20 0.41
PKM P14618 1/20 0.40
MAPT P10636 2/20 0.40
MEN1 O00255 2/20 0.40
NPC1 O15118 2/20 0.40
RAB9A P51151 2/20 0.40
KMT2A Q03164 2/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2C19 P33261 1/20 0.40
TNF P01375 1/20 0.39
THRB P10828 1/20 0.38
POLB P06746 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38

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
SCHEMBL15059313 0.87 ALDH1A1 (0.44) ALDH1A1TDP1LMNAPKMMAPT
SCHEMBL3354328 0.84 LMNA (0.44) ALDH1A1KDM4ETDP1LMNAHTT
SCHEMBL7750957 0.83 ALDH1A1 (0.42) ALDH1A1TDP1LMNAPKMMAPT
SCHEMBL7749609 0.82 ALDH1A1 (0.40) ALDH1A1KDM4ETDP1LMNAPKM
SCHEMBL3353885 0.81 ALDH1A1 (0.47) ALDH1A1KDM4ETDP1LMNAHTT
SCHEMBL2589882 0.80 ALDH1A1 (0.54) ALDH1A1TDP1LMNAHTTPKM
SCHEMBL2126313 0.79 ALDH1A1 (0.44) ALDH1A1KDM4ELMNAMAPTL3MBTL1
SCHEMBL7744963 0.78 ALDH1A1 (0.42) ALDH1A1TDP1LMNAPKMMAPT
SCHEMBL5860474 0.78 MEN1 (0.40) ALDH1A1TDP1LMNAHTTPKM
SCHEMBL7752183 0.78 MAPT (0.38) ALDH1A1KDM4ETDP1LMNAPKM

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
WO-2010068881-A1 NOVEL BENZODIOXANE AND BENZOXAZINE DERIVATIVES USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS FOREST LABORATORIES HOLDINGS LIMITED (BM) 2010-06-17 WO disclosed
US-20100152160-A1 NOVEL BENZODIOXANE AND BENZOXAZINE DERIVATIVES USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS KHAMRAI UTTAM 2010-06-17 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-20100152160-A1 NOVEL BENZODIOXANE AND BENZOXAZINE DERIVATIVES USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS CCR1, CCR4, CCR5 ALDH1A1 903/4885KDM4E 3038/4885TDP1 3239/4885

“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.