SCHEMBL9825159

SCHEMBL9825159

COc1ccc(OCC(O)CNCCCCOc2ccc([N+](=O)[O-])cc2C2(C)C(C(=O)O)=C(C)N(C)C(C)=C2C(=O)O)cc1

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MAPT P10636 2/20 0.42
KMT2A Q03164 2/20 0.41
NPC1 O15118 1/20 0.40
POLB P06746 1/20 0.40
ADRB2 P07550 6/20 0.39
ADRB1 P08588 2/20 0.39
ADRB3 P13945 2/20 0.39
PKM P14618 2/20 0.38
MEN1 O00255 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
ALDH1A1 P00352 1/20 0.38
MAPK1 P28482 1/20 0.38
ATM Q13315 1/20 0.37

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
SCHEMBL9825202 0.94 ADRB2 (0.43) MAPTKMT2APOLBADRB2ADRB1
SCHEMBL9826041 0.94 ADRB2 (0.43) MAPTKMT2APOLBADRB2ADRB1
Hydrochloric Acid SCHEMBL9824900 0.93 ADRB2 (0.44) MAPTKMT2APOLBADRB2ADRB1
SCHEMBL9825260 0.93 ADRB2 (0.42) MAPTKMT2APOLBADRB2ADRB1
SCHEMBL9825165 0.91 ADRB1 (0.42) MAPTKMT2APOLBADRB2ADRB1
SCHEMBL10903807 0.89 ATM (0.47) MAPTKMT2APOLBADRB2ADRB1
SCHEMBL9824996 0.89 ATM (0.47) MAPTKMT2APOLBADRB2ADRB1
SCHEMBL9825035 0.88 ADRB2 (0.43) MAPTKMT2APOLBADRB2ADRB1
SCHEMBL9825289 0.87 ADRB2 (0.42) MAPTKMT2APOLBADRB2ADRB1
SCHEMBL9825462 0.85 ADRB1 (0.43) KMT2AADRB2ADRB1ADRB3MEN1

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
EP-0167371-B1 DIHYDROPYRIDINE COMPOUNDS, THEIR PRODUCTION, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM YAMANOUCHI PHARMACEUTICAL CO. LTD. (JP) 1991-03-06 EP disclosed