SCHEMBL3449786

SCHEMBL3449786

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

nearest known ligand 0.55

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.51
CYP3A4 P08684 2/20 0.51
KDM4E B2RXH2 1/20 0.51
MAPT P10636 1/20 0.51
ALOX15 P16050 1/20 0.51
PRKDC P78527 1/20 0.51
HSD17B10 Q99714 1/20 0.51
POLB P06746 1/20 0.47
NPC1 O15118 1/20 0.45
TDP1 Q9NUW8 3/20 0.44
HTT P42858 2/20 0.43
L3MBTL1 Q9Y468 2/20 0.41
CYP19A1 P11511 1/20 0.41
CYP2D6 P10635 1/20 0.41
LMNA P02545 1/20 0.40
GAA P10253 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
SCHEMBL23053033 0.90 ALDH1A1 (0.43) ALDH1A1CYP3A4KDM4EMAPTALOX15
SCHEMBL13935167 0.89 TDP1 (0.41) ALDH1A1CYP3A4KDM4EMAPTALOX15
SCHEMBL15926489 0.87 ALOX15 (0.42) ALDH1A1CYP3A4KDM4EMAPTALOX15
SCHEMBL12436736 0.86 ALDH1A1 (0.54) ALDH1A1CYP3A4KDM4EMAPTALOX15
SCHEMBL20620427 0.85 HTT (0.40) ALDH1A1CYP3A4KDM4EMAPTALOX15
SCHEMBL2187742 0.84 ALDH1A1 (0.53) ALDH1A1CYP3A4KDM4EMAPTALOX15
Ammonia Solution, Strong SCHEMBL27817247 0.84 ALDH1A1 (0.53) ALDH1A1CYP3A4KDM4EMAPTALOX15
SCHEMBL22691535 0.83 ALDH1A1 (0.53) ALDH1A1CYP3A4KDM4EMAPTALOX15
SCHEMBL3790682 0.83 LMNA (0.44) ALDH1A1CYP3A4KDM4EMAPTALOX15
SCHEMBL18650006 0.83 ALDH1A1 (0.51) ALDH1A1CYP3A4KDM4EMAPTALOX15

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 ALDH1A1 3701/4885CYP3A4 1957/4885KDM4E 2129/4885
US-11129790-B2 Chemo-enzymatic site-specific modification of peptides and proteins to form cleavable conjugates GLUL, QPCT, DNPEP ALDH1A1 3701/4885CYP3A4 1957/4885KDM4E 2129/4885
US-20100029643-A1 HETEROCYCLYC SULFONAMIDES HAVING EDG-1 ANTAGONISTIC ACTIVITY EDF1, ERLIN1, ECE1 ALDH1A1 1056/4885CYP3A4 3081/4885KDM4E 2122/4885

“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.