SCHEMBL3359142

SCHEMBL3359142

CCOC(=O)C1CNc2cc(Cl)c([N+](=O)[O-])c([N+](=O)[O-])c2O1

nearest known ligand 0.37

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 1/20 0.37
ALDH1A1 P00352 3/20 0.35
MAPT P10636 2/20 0.35
POLB P06746 1/20 0.34
MEN1 O00255 3/20 0.33
KMT2A Q03164 3/20 0.33
CYP4F2 P78329 1/20 0.32
CYP4A11 Q02928 1/20 0.32
IGF1R P08069 1/20 0.32
HSD11B1 P28845 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
HPGD P15428 1/20 0.32
CTDSP1 Q9GZU7 1/20 0.31
TDP1 Q9NUW8 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
SCHEMBL13331659 0.89 VCAM1 (0.34) VCAM1ALDH1A1MAPTPOLBMEN1
SCHEMBL11567309 0.85 MAPT (0.37) VCAM1ALDH1A1MAPTPOLBKMT2A
SCHEMBL3358610 0.83 VCAM1 (0.39) VCAM1ALDH1A1MAPTPOLBMEN1
SCHEMBL3354714 0.80 VCAM1 (0.43) VCAM1ALDH1A1MAPTPOLBMEN1
SCHEMBL3355610 0.77 POLB (0.43) ALDH1A1POLBMEN1KMT2ACYP4F2
SCHEMBL3355786 0.75 POLB (0.38) ALDH1A1MAPTPOLBMEN1KMT2A
SCHEMBL11562786 0.75 TDP1 (0.42) ALDH1A1POLBMEN1KMT2ASMN1; SMN2
SCHEMBL3355451 0.74 POLB (0.41) ALDH1A1POLBMEN1KMT2ACYP4F2
SCHEMBL11563527 0.73 HSD17B10 (0.43) ALDH1A1MAPTPOLBKMT2ACYP4F2
SCHEMBL11563465 0.73 MAPT (0.43) ALDH1A1MAPTPOLBMEN1KMT2A

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 5 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
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 VCAM1 49/4885ALDH1A1 903/4885MAPT 4510/4885

“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.