SCHEMBL29954789

SCHEMBL29954789

[C-]#[N+]c1cc(OC)c([N+](=O)[O-])cc1OC

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.49
MAPT P10636 2/20 0.49
KDM4E B2RXH2 1/20 0.49
CYP3A4 P08684 1/20 0.49
ALOX15 P16050 1/20 0.49
PRKDC P78527 1/20 0.49
HSD17B10 Q99714 1/20 0.49
TDP1 Q9NUW8 2/20 0.46
LMNA P02545 1/20 0.42
L3MBTL1 Q9Y468 2/20 0.41
TUBB4A P04350 2/20 0.41
TUBB P07437 2/20 0.41
TUBA3C P0DPH7 2/20 0.41
TUBA1B P68363 2/20 0.41
TUBA4A P68366 2/20 0.41
TUBB4B P68371 2/20 0.41
TUBB3 Q13509 2/20 0.41
TUBB2A Q13885 2/20 0.41
TUBB8 Q3ZCM7 2/20 0.41
TUBA3E Q6PEY2 2/20 0.41

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
SCHEMBL10778338 0.84 ALDH1A1 (0.62) ALDH1A1MAPTKDM4ECYP3A4ALOX15
SCHEMBL11135612 0.81 ALDH1A1 (0.58) ALDH1A1MAPTKDM4ECYP3A4ALOX15
SCHEMBL2087809 0.81 ALDH1A1 (0.63) ALDH1A1MAPTKDM4ECYP3A4ALOX15
SCHEMBL6370055 0.78 ALDH1A1 (0.57) ALDH1A1MAPTKDM4ECYP3A4ALOX15
SCHEMBL210330 0.76 ALDH1A1 (0.68) ALDH1A1MAPTKDM4ECYP3A4ALOX15
SCHEMBL29800558 0.76 ALDH1A1 (0.68) ALDH1A1MAPTKDM4ECYP3A4ALOX15
SCHEMBL29954420 0.76 ALDH1A1 (0.51) ALDH1A1MAPTKDM4ENPC1RAB9A
SCHEMBL8148811 0.76 ALDH1A1 (0.51) ALDH1A1MAPTKDM4ENPC1RAB9A
SCHEMBL29954832 0.76 TDP1 (0.58) ALDH1A1MAPTCYP3A4TDP1LMNA
SCHEMBL29953366 0.76 HTT (0.60) ALDH1A1MAPTTDP1LMNASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220340893-A1 BI-FUNCTIONAL COMPLEXES AND METHODS FOR MAKING AND USING SUCH COMPLEXES NUEVOLUTION A/S (DK) 2022-10-27 US disclosed