SCHEMBL4971950

SCHEMBL4971950

O=C(Cl)OCCO[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 4/20 0.36
PTGS1 P23219 2/20 0.36
ALDH1A1 P00352 1/20 0.36
CA12 O43570 1/20 0.35
CA1 P00915 1/20 0.35
CA2 P00918 1/20 0.35
CA4 P22748 1/20 0.35
CA9 Q16790 1/20 0.35
MEN1 O00255 1/20 0.31
CYP2C9 P11712 1/20 0.31
ALOX15 P16050 1/20 0.31
CYP2C19 P33261 1/20 0.31
KMT2A Q03164 1/20 0.31
HSD17B10 Q99714 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
SCHEMBL4974092 0.87 CA1 (0.46) PTGS2ALDH1A1CA12CA1CA2
SCHEMBL16914702 0.83 PTGS2 (0.38) PTGS2PTGS1ALDH1A1CA12CA1
SCHEMBL18242951 0.81 ALDH1A1 (0.39) PTGS2PTGS1ALDH1A1CA12CA1
SCHEMBL18242953 0.79 PTGS2 (0.40) PTGS2PTGS1ALDH1A1CA12CA1
SCHEMBL15507450 0.77 ALDH1A1 (0.46) PTGS2PTGS1ALDH1A1HSD17B10
SCHEMBL8712167 0.77 LMNA (0.40) PTGS2PTGS1ALDH1A1CA12CA1
SCHEMBL4418157 0.77 ADRA2A (0.41) PTGS2PTGS1ALDH1A1CA12CA1
SCHEMBL417312 0.77 ALDH1A1 (0.53) PTGS2PTGS1ALDH1A1CA12CA1
SCHEMBL27281565 0.77 ALDH1A1 (0.53) PTGS2PTGS1ALDH1A1CA12CA1
SCHEMBL997657 0.77 ALDH1A1 (0.40) ALDH1A1HSD17B10

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
US-7799784-B2 Quinoxaline derivatives of alpha-2 adrenergic agonists NICOX S.A. (FR) 2010-09-21 US disclosed
US-20080318965-A1 Derivatives of Alpha2-Adrenergic Receptor Agonist NICOX S.A. (FR) 2008-12-25 US disclosed
US-20080318965-A1 Derivatives of Alpha2-Adrenergic Receptor Agonist NICOX S.A. (FR) 2008-12-25 US disclosed
EP-1981852-A1 NITROOXY-COMPRISING DERIVATIVES OF APRACLONIDINE AND BRIMODNIDINE AS AL PHA2 -ADRENERGIC RECEPTOR AGONISTS NicOx S.A. (FR) 2008-10-22 EP disclosed
WO-2007090793-A1 NITROOXY-COMPRISING DERIVATIVES OF APRACLONIDINE AND BRIMODNIDINE AS AL PHA2 -ADRENERGIC RECEPTOR AGONISTS NICOX S.A. (FR) 2007-08-16 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 (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-20080318965-A1 Derivatives of Alpha2-Adrenergic Receptor Agonist ADRB2, ADRA2A, ADRB1 PTGS2 146/4885PTGS1 297/4885ALDH1A1 696/4885

“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.