SCHEMBL4012541

SCHEMBL4012541

CN(C)C(=O)Oc1ccc2c(c1)CCCN(C)C2CCOc1ccc([N+](=O)[O-])cc1Cl

nearest known ligand 0.55

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ACHE P22303 2/20 0.55
SLC6A4 P31645 2/20 0.55
MAPT P10636 5/20 0.42
HPGD P15428 3/20 0.42
RAB9A P51151 2/20 0.41
ALDH1A1 P00352 3/20 0.40
LMNA P02545 2/20 0.40
KMT2A Q03164 2/20 0.40
NPSR1 Q6W5P4 1/20 0.40
GAA P10253 1/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
MEN1 O00255 1/20 0.39
GPR55 Q9Y2T6 1/20 0.39
NPC1 O15118 1/20 0.38
CYP1A2 P05177 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38

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
Hydrochloric Acid SCHEMBL3870117 0.99 ACHE (0.54) ACHESLC6A4MAPTHPGDRAB9A
SCHEMBL4012414 0.95 ACHE (0.57) ACHESLC6A4MAPTHPGDRAB9A
SCHEMBL4006019 0.95 ACHE (0.57) ACHESLC6A4MAPTHPGDRAB9A
Hydrochloric Acid SCHEMBL3866001 0.94 ACHE (0.56) ACHESLC6A4MAPTHPGDRAB9A
Hydrochloric Acid SCHEMBL3866003 0.94 ACHE (0.56) ACHESLC6A4MAPTHPGDRAB9A
SCHEMBL4010725 0.84 ACHE (0.70) ACHESLC6A4ALDH1A1KMT2AGAA
Hydrochloric Acid SCHEMBL3862986 0.83 ACHE (0.69) ACHESLC6A4ALDH1A1KMT2AGAA
SCHEMBL4002291 0.76 ACHE (0.47) ACHESLC6A4RAB9AALDH1A1LMNA
Hydrochloric Acid SCHEMBL3865056 0.75 ACHE (0.47) ACHESLC6A4RAB9AALDH1A1KMT2A
Hydrochloric Acid SCHEMBL3868516 0.75 ACHE (0.47) ACHESLC6A4RAB9AALDH1A1KMT2A

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-7504393-B2 Benzylamine analogues BTG INTERNATIONAL LIMITED (GB) 2009-03-17 US claimed