SCHEMBL3449783

SCHEMBL3449783

COc1cc(CCN)c([N+](=O)[O-])cc1OC

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 4/20 0.54
ALDH1A1 P00352 4/20 0.54
CYP2D6 P10635 1/20 0.54
L3MBTL1 Q9Y468 1/20 0.54
NPC1 O15118 2/20 0.51
RAB9A P51151 2/20 0.51
SMN1; SMN2 Q16637 1/20 0.51
CYP3A4 P08684 3/20 0.50
KDM4E B2RXH2 1/20 0.50
MAPT P10636 1/20 0.50
ALOX15 P16050 1/20 0.50
PRKDC P78527 1/20 0.50
HSD17B10 Q99714 1/20 0.50
CYP2C19 P33261 2/20 0.48
CYP1A2 P05177 1/20 0.48
HTR2A P28223 2/20 0.47
HTR2C P28335 1/20 0.47
MEN1 O00255 1/20 0.47
KMT2A Q03164 1/20 0.47
GAA P10253 1/20 0.46

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
SCHEMBL13832406 0.89 TAAR1 (0.50) TAAR1ALDH1A1CYP2D6L3MBTL1NPC1
SCHEMBL15547796 0.89 TAAR1 (0.58) TAAR1ALDH1A1CYP2D6L3MBTL1HTR2A
SCHEMBL29528231 0.89 TAAR1 (0.62) TAAR1HTR2AHTR2C
SCHEMBL1048335 0.89 TAAR1 (0.62) TAAR1HTR2AHTR2C
Ammonia Solution, Strong SCHEMBL27205013 0.87 TAAR1 (0.60) TAAR1HTR2AHTR2C
Hydrochloric Acid SCHEMBL31069418 0.87 TAAR1 (0.60) TAAR1HTR2AHTR2C
SCHEMBL27700248 0.86 ALDH1A1 (0.56) ALDH1A1CYP2D6L3MBTL1NPC1RAB9A
Methane SCHEMBL25287143 0.85 ALDH1A1 (0.55) ALDH1A1CYP2D6L3MBTL1NPC1RAB9A
SCHEMBL4668525 0.83 HTR2A (0.48) ALDH1A1L3MBTL1NPC1RAB9ASMN1; SMN2
SCHEMBL18995456 0.83 ALDH1A1 (0.54) ALDH1A1CYP2D6L3MBTL1NPC1RAB9A

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-11129790-B2 Chemo-enzymatic site-specific modification of peptides and proteins to form cleavable conjugates NORTHEASTERN UNIVERSITY (US) 2021-09-28 US disclosed
US-20180369131-A1 Chemo-Enzymatic Site-Specific Modification of Peptides and Proteins to Form Cleavable Conjugates NORTHEASTERN UNIVERSITY 2018-12-27 US disclosed
US-20100029643-A1 HETEROCYCLYC SULFONAMIDES HAVING EDG-1 ANTAGONISTIC ACTIVITY ASTRAZENECA AB (SE) 2010-02-04 US disclosed
EP-2094670-A1 HETEROCYCLYC SULFONAMIDES HAVING EDG-I ANTAGONISTIC ACTIVITY AstraZeneca AB (SE) 2009-09-02 EP disclosed
WO-2008056150-A1 HETEROCYCLYC SULFONAMIDES HAVING EDG-I ANTAGONISTIC ACTIVITY ASTRAZENECA AB (SE) 2008-05-15 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 (3 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-20180369131-A1 Chemo-Enzymatic Site-Specific Modification of Peptides and Proteins to Form Cleavable Conjugates GLUL, QPCT, DNPEP TAAR1 3199/4885ALDH1A1 3701/4885CYP2D6 2520/4885
US-11129790-B2 Chemo-enzymatic site-specific modification of peptides and proteins to form cleavable conjugates GLUL, QPCT, DNPEP TAAR1 3199/4885ALDH1A1 3701/4885CYP2D6 2520/4885
US-20100029643-A1 HETEROCYCLYC SULFONAMIDES HAVING EDG-1 ANTAGONISTIC ACTIVITY EDF1, ERLIN1, ECE1 TAAR1 4442/4885ALDH1A1 1056/4885CYP2D6 1677/4885

“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.