SCHEMBL3323932

SCHEMBL3323932

CC(C[O])c1ccccc1[N+](=O)[O-]

nearest known ligand 0.50

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.50
TSHR P16473 3/20 0.49
CYP1A2 P05177 2/20 0.49
HSD17B10 Q99714 1/20 0.47
TDP1 Q9NUW8 5/20 0.44
NPC1 O15118 1/20 0.42
RECQL P46063 1/20 0.42
RAB9A P51151 1/20 0.42
SMN1; SMN2 Q16637 2/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
MAPT P10636 1/20 0.40
MAPK1 P28482 1/20 0.40
LMNA P02545 1/20 0.40
HPGD P15428 1/20 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
SCHEMBL6680488 0.85 ALDH1A1 (0.50) ALDH1A1TSHRCYP1A2HSD17B10TDP1
SCHEMBL29695357 0.84 ALDH1A1 (0.53) ALDH1A1TSHRCYP1A2HSD17B10TDP1
SCHEMBL7777994 0.84 ALDH1A1 (0.50) ALDH1A1TSHRCYP1A2HSD17B10TDP1
SCHEMBL11254195 0.84 CYP1A2 (0.50) ALDH1A1TSHRCYP1A2HSD17B10TDP1
SCHEMBL992973 0.84 ALDH1A1 (0.53) ALDH1A1TSHRCYP1A2HSD17B10TDP1
SCHEMBL23861299 0.84 ALDH1A1 (0.49) ALDH1A1TSHRCYP1A2HSD17B10TDP1
SCHEMBL16674748 0.84 ALDH1A1 (0.49) ALDH1A1TSHRCYP1A2HSD17B10TDP1
SCHEMBL20921370 0.82 ALDH1A1 (0.47) ALDH1A1TSHRCYP1A2HSD17B10TDP1
SCHEMBL8125004 0.81 ALDH1A1 (0.53) ALDH1A1TSHRCYP1A2HSD17B10TDP1
SCHEMBL11260390 0.81 ALDH1A1 (0.46) ALDH1A1TSHRCYP1A2HSD17B10TDP1

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 8 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130123486-A1 Photogenerated reagents GAO XIAOLIAN (US) 2013-05-16 US disclosed
US-8076501-B2 Photogenerated reagents LC SCIENCES LC 2011-12-13 US disclosed
US-20100137600-A1 Photogenerated reagents LC SCIENCES LC 2010-06-03 US disclosed
US-7544829-B2 Photogenerated reagents LC SCIENCES LC 2009-06-09 US disclosed
US-20080009630-A1 Photogenerated reagents LC SCIENCES LC 2008-01-10 US disclosed
US-7235670-B2 Photogenerated reagents Gao, Xiaolian 2007-06-26 US disclosed
US-20060122408-A1 Photogenerated reagents LC SCIENCES LC 2006-06-08 US disclosed
US-6965040-B1 Photogenerated reagents Gao, Xiaolian (US) 2005-11-15 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 (4 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-20130123486-A1 Photogenerated reagents PPOX, PGR, GRHPR ALDH1A1 1813/4885TSHR 446/4885CYP1A2 221/4885
US-20080009630-A1 Photogenerated reagents PPOX, PGR, GRHPR ALDH1A1 1813/4885TSHR 446/4885CYP1A2 221/4885
US-20060122408-A1 Photogenerated reagents PPOX, PGR, GRHPR ALDH1A1 1813/4885TSHR 446/4885CYP1A2 221/4885
US-20100137600-A1 Photogenerated reagents PPOX, PGR, GRHPR ALDH1A1 1813/4885TSHR 446/4885CYP1A2 221/4885

“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.