SCHEMBL3354563

SCHEMBL3354563

CCOC(=O)C1CN(C(=O)OC(C)(C)C)c2cc(Cl)c([N+](=O)[O-])c([N+](=O)[O-])c2O1

nearest known ligand 0.38

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.38
ALDH1A1 P00352 7/20 0.36
KMT2A Q03164 3/20 0.36
MEN1 O00255 2/20 0.36
VCAM1 P19320 1/20 0.35
TDP1 Q9NUW8 1/20 0.35
GPR119 Q8TDV5 3/20 0.34
MAPT P10636 6/20 0.34
HPGD P15428 1/20 0.33
TP53 P04637 1/20 0.33
HTT P42858 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.32
NR1D1 P20393 1/20 0.31

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
SCHEMBL3359041 0.88 RORC (0.36) POLBALDH1A1KMT2AMEN1TDP1
SCHEMBL13308290 0.85 POLB (0.41) POLBALDH1A1KMT2AMEN1VCAM1
SCHEMBL3355357 0.83 POLB (0.41) POLBALDH1A1KMT2AMEN1VCAM1
SCHEMBL3358747 0.80 POLB (0.47) POLBALDH1A1KMT2AMEN1SMN1; SMN2
SCHEMBL13308287 0.79 POLB (0.44) POLBALDH1A1KMT2AMEN1TDP1
SCHEMBL3356484 0.79 POLB (0.44) POLBALDH1A1KMT2AMEN1TDP1
SCHEMBL13308288 0.77 POLB (0.43) POLBALDH1A1KMT2AMEN1TDP1
SCHEMBL3351602 0.77 POLB (0.44) POLBALDH1A1KMT2AMEN1MAPT
SCHEMBL3354383 0.77 POLB (0.44) POLBALDH1A1KMT2AMEN1
SCHEMBL3354889 0.76 POLB (0.43) POLBALDH1A1KMT2AMEN1

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 4 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
US-20100152160-A1 NOVEL BENZODIOXANE AND BENZOXAZINE DERIVATIVES USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS KHAMRAI UTTAM 2010-06-17 US 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 POLB 3780/4885ALDH1A1 903/4885KMT2A 3495/4885

“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.