SCHEMBL29036613

SCHEMBL29036613

CC(C)(C)OC(=O)Nc1ccc(C(=O)NN)cc1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
MAPT P10636 5/20 0.49
KMT2A Q03164 4/20 0.49
MAPK1 P28482 4/20 0.49
ALDH1A1 P00352 3/20 0.49
SMN1; SMN2 Q16637 3/20 0.49
HTT P42858 2/20 0.49
TDP1 Q9NUW8 1/20 0.49
NPC1 O15118 3/20 0.47
RAB9A P51151 3/20 0.47
GLA P06280 1/20 0.47
CASP3 P42574 1/20 0.47
SENP8 Q96LD8 1/20 0.47
SENP7 Q9BQF6 1/20 0.47
SENP6 Q9GZR1 1/20 0.47
HCAR3 P49019 5/20 0.47
LMNA P02545 2/20 0.47
CYP1A2 P05177 1/20 0.47
CYP2C9 P11712 1/20 0.47
MEN1 O00255 1/20 0.45

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
SCHEMBL751533 0.86 HCAR3 (0.62) MAPTKMT2AALDH1A1SMN1; SMN2HCAR3
SCHEMBL17336716 0.86 KMT2A (0.55) MAPTKMT2AMAPK1ALDH1A1HTT
SCHEMBL4497487 0.85 VCAM1 (0.55) MAPTKMT2AMAPK1ALDH1A1HTT
SCHEMBL753425 0.83 KMT2A (0.72) MAPTKMT2AMAPK1ALDH1A1SMN1; SMN2
SCHEMBL23517982 0.83 KMT2A (0.45) MAPTKMT2AMAPK1ALDH1A1SMN1; SMN2
SCHEMBL14740824 0.82 KMT2A (0.45) MAPTKMT2AMAPK1ALDH1A1SMN1; SMN2
SCHEMBL5868984 0.82 HCAR3 (0.55) MAPTKMT2AMAPK1ALDH1A1SMN1; SMN2
SCHEMBL8231247 0.82 ALDH1A1 (0.58) MAPTKMT2AMAPK1ALDH1A1SMN1; SMN2
SCHEMBL31365089 0.82 ALDH1A1 (0.58) MAPTKMT2AMAPK1ALDH1A1SMN1; SMN2
SCHEMBL8469198 0.81 KCNMA1 (0.50) MAPTKMT2AMAPK1ALDH1A1SMN1; 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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-116410189-B Pyrimido pyridine compound and medicinal composition and application thereof 中国科学院上海药物研究所 2024-08-06 CN disclosed
CN-116410189-A Pyrimido pyridine compound and medicinal composition and application thereof 中国科学院上海药物研究所 2023-07-11 CN disclosed