SCHEMBL17429736

SCHEMBL17429736

COc1cc(C)c([N+](=O)[O-])cc1C#N

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 1/20 0.45
AR P10275 6/20 0.42
ALDH1A1 P00352 6/20 0.42
TDP1 Q9NUW8 2/20 0.42
MAPT P10636 5/20 0.42
EGFR P00533 1/20 0.42
KDM4E B2RXH2 3/20 0.41
ALOX15 P16050 2/20 0.41
CYP3A4 P08684 1/20 0.41
PRKDC P78527 1/20 0.41
HSD17B10 Q99714 1/20 0.41
LMNA P02545 1/20 0.41
HTT P42858 1/20 0.40
USP2 O75604 1/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
GRIA1 P42261 2/20 0.40
GRIA2 P42262 2/20 0.40
GRIA3 P42263 2/20 0.40
GRIA4 P48058 2/20 0.40

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
SCHEMBL19295308 0.94 ALDH1A1 (0.45) VCAM1ARALDH1A1TDP1MAPT
SCHEMBL6665406 0.87 VCAM1 (0.47) VCAM1ARALDH1A1TDP1MAPT
SCHEMBL11163249 0.83 ALDH1A1 (0.47) VCAM1ARALDH1A1TDP1MAPT
SCHEMBL31503677 0.83 VCAM1 (0.44) VCAM1ARALDH1A1TDP1MAPT
SCHEMBL1511848 0.83 ALDH1A1 (0.46) VCAM1ALDH1A1TDP1MAPTEGFR
SCHEMBL14739198 0.81 VCAM1 (0.47) VCAM1ALDH1A1TDP1MAPTALOX15
SCHEMBL3294994 0.81 ALDH1A1 (0.59) ALDH1A1TDP1MAPTKDM4EALOX15
SCHEMBL2839282 0.81 MAPT (0.46) VCAM1ALDH1A1TDP1MAPTEGFR
SCHEMBL14993728 0.81 TDP1 (0.42) VCAM1ALDH1A1TDP1MAPTEGFR
SCHEMBL5323748 0.81 MAPT (0.46) VCAM1ARALDH1A1TDP1MAPT

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-20170166561-A1 QUINUCLIDINE COMPOUNDS FOR MODULATING ALPHA7-NICOTINIC ACETYLCHOLINE RECEPTOR ACTIVITY ALPHARMAGEN LLC (US) 2017-06-15 US disclosed
US-9434724-B2 Quinuclidines for modulating alpha 7 activity ALPHARMAGEN, LLC (US) 2016-09-06 US disclosed
US-20160009706-A1 QUINUCLIDINES FOR MODULATING ALPHA 7 ACTIVITY ALPHARMAGEN, LLC 2016-01-14 US disclosed
WO-2016007630-A1 QUINUCLIDINE COMPOUNDS FOR MODULATING ALPHA7 -NICOTINIC ACETYLCHOLINE RECEPTOR ACTIVITY ALPHARMAGEN, LLC (US) 2016-01-14 WO 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-20160009706-A1 QUINUCLIDINES FOR MODULATING ALPHA 7 ACTIVITY CHRNA7, CHRNA2, CHRNA5 VCAM1 2800/4885AR 3999/4885ALDH1A1 1525/4885
US-20170166561-A1 QUINUCLIDINE COMPOUNDS FOR MODULATING ALPHA7-NICOTINIC ACETYLCHOLINE RECEPTOR ACTIVITY CHRNA7, CHRNA2, CHRNA6 VCAM1 1916/4885AR 3470/4885ALDH1A1 1497/4885

“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.