SCHEMBL22890769

SCHEMBL22890769

N=C(OCc1ccccc1)c1cc([N+](=O)[O-])ccc1N

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 3/20 0.57
MEN1 O00255 3/20 0.46
KMT2A Q03164 3/20 0.46
ALDH1A1 P00352 2/20 0.46
CYP3A4 P08684 2/20 0.46
CYP1A2 P05177 1/20 0.46
POLB P06746 1/20 0.46
CYP2C9 P11712 1/20 0.46
CYP2C19 P33261 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.46
NPC1 O15118 1/20 0.46
MAPT P10636 3/20 0.45
GAA P10253 1/20 0.45
PDE1C Q14123 1/20 0.45
ITGA4 P13612 1/20 0.45
ITGB7 P26010 1/20 0.45
PKM P14618 1/20 0.44
ALOX15 P16050 1/20 0.44
TDP1 Q9NUW8 1/20 0.44
CTSV O60911 1/20 0.44

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
SCHEMBL22453984 0.82 ALDH1A1 (0.49) RAB9AMEN1KMT2AALDH1A1CYP3A4
SCHEMBL22890213 0.80 TDP1 (0.42) RAB9AMEN1KMT2AALDH1A1CYP3A4
SCHEMBL7945840 0.79 RAB9A (0.70) RAB9AMEN1KMT2AALDH1A1CYP3A4
SCHEMBL20695012 0.78 RAB9A (0.60) RAB9AMEN1KMT2AALDH1A1POLB
SCHEMBL19678705 0.77 RAB9A (0.61) RAB9AMEN1KMT2AALDH1A1CYP3A4
SCHEMBL20695013 0.75 RAB9A (0.56) RAB9AMEN1KMT2AALDH1A1CYP1A2
SCHEMBL11376580 0.75 TDP1 (0.60) RAB9AMEN1KMT2AALDH1A1POLB
SCHEMBL28323455 0.75 RAB9A (0.59) RAB9AMEN1KMT2AALDH1A1POLB
SCHEMBL8723076 0.75 TDP1 (0.51) RAB9AMEN1KMT2AALDH1A1CYP3A4
SCHEMBL22890345 0.74 TDP1 (0.50) RAB9AMEN1KMT2AALDH1A1CYP3A4

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
WO-2021007477-A1 INDAZOLES AND AZAINDAZOLES AS LRRK2 INHIBITORS E-SCAPE BIO, INC. (US) 2021-01-14 WO disclosed