SCHEMBL3580929

SCHEMBL3580929

CC(CN(C)C)Nc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 3/20 0.50
POLB P06746 1/20 0.50
ALDH1A1 P00352 7/20 0.49
MAPT P10636 5/20 0.49
MEN1 O00255 5/20 0.49
KMT2A Q03164 5/20 0.49
SMN1; SMN2 Q16637 3/20 0.49
LMNA P02545 3/20 0.49
GLA P06280 2/20 0.49
RECQL P46063 1/20 0.49
HSD17B10 Q99714 1/20 0.49
CA12 O43570 1/20 0.47
CA1 P00915 1/20 0.47
MMP2 P08253 1/20 0.47
MMP9 P14780 1/20 0.47
MMP8 P22894 1/20 0.47
MMP14 P50281 1/20 0.47
GAA P10253 2/20 0.46
KCNH3 Q9ULD8 1/20 0.46
NPSR1 Q6W5P4 2/20 0.42

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
SCHEMBL11615334 0.82 MAPT (0.54) HTTPOLBALDH1A1MAPTMEN1
SCHEMBL28142388 0.81 ALDH1A1 (0.64) HTTPOLBALDH1A1MAPTMEN1
SCHEMBL6851287 0.80 ALDH1A1 (0.52) HTTPOLBALDH1A1MAPTMEN1
SCHEMBL11612514 0.80 ALDH1A1 (0.53) HTTPOLBALDH1A1MAPTMEN1
SCHEMBL6824926 0.80 CA12 (0.54) HTTPOLBALDH1A1MAPTMEN1
SCHEMBL4616467 0.79 MAPT (0.59) HTTALDH1A1MAPTMEN1KMT2A
SCHEMBL2441128 0.78 ALDH1A1 (0.53) HTTPOLBALDH1A1MAPTMEN1
SCHEMBL6670391 0.77 CA12 (0.51) HTTPOLBALDH1A1MAPTMEN1
SCHEMBL4952967 0.77 ALDH1A1 (0.49) HTTALDH1A1MAPTMEN1KMT2A
SCHEMBL7170023 0.77 KCNH3 (0.49) HTTPOLBALDH1A1MAPTMEN1

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
US-7749530-B2 Kinase inhibitors ALLERGAN, INC. (US) 2010-07-06 US disclosed
US-7692005-B2 Kinase inhibitors ALLERGAN, INC. (US) 2010-04-06 US disclosed
US-20090208557-A1 Kinase inhibitors ALLERGAN, INC. 2009-08-20 US disclosed
US-20070032478-A1 Kinase Inhibitors ALLERGAN, INC. 2007-02-08 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 (2 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-20090208557-A1 Kinase inhibitors PTK2, MAP3K6, MAP3K20 HTT 4564/4885POLB 3520/4885ALDH1A1 2605/4885
US-20070032478-A1 Kinase Inhibitors ABL1, LCK, ERBB2 HTT 3607/4885POLB 1863/4885ALDH1A1 2379/4885

“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.