SCHEMBL11241745

SCHEMBL11241745

NC(CCNc1ccccc1[N+](=O)[O-])C(O)COc1ccccc1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 6/20 0.60
NPC1 O15118 5/20 0.60
RAB9A P51151 5/20 0.60
SMN1; SMN2 Q16637 4/20 0.60
KAT2B Q92831 2/20 0.48
ADRB2 P07550 1/20 0.45
ADRB1 P08588 1/20 0.45
ADRB3 P13945 1/20 0.45
KMT2A Q03164 2/20 0.43
LMNA P02545 1/20 0.43
GAA P10253 1/20 0.43
MAPK1 P28482 1/20 0.41
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2D6 P10635 1/20 0.40
CYP2C9 P11712 1/20 0.40
CYP2C19 P33261 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
CDK4 P11802 1/20 0.40
CDK2 P24941 1/20 0.40

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
SCHEMBL11230723 0.82 MEN1 (0.48) MAPTADRB2ADRB1ADRB3KMT2A
SCHEMBL11231201 0.80 NPC1 (0.43) MAPTNPC1RAB9ASMN1; SMN2ADRB2
SCHEMBL11243705 0.80 TSHR (0.46) MAPTNPC1RAB9ASMN1; SMN2ADRB2
SCHEMBL11230236 0.79 ALDH1A1 (0.50) MAPTSMN1; SMN2ADRB2ADRB1ADRB3
Hydrochloric Acid SCHEMBL11226919 0.79 ADRB2 (0.42) MAPTNPC1RAB9ASMN1; SMN2ADRB2
Hydrochloric Acid SCHEMBL11247363 0.78 ADRB1 (0.50) MAPTSMN1; SMN2ADRB2ADRB1ADRB3
SCHEMBL30001137 0.78 ADRB1 (0.62) MAPTNPC1RAB9ASMN1; SMN2KAT2B
SCHEMBL11241752 0.78 KAT2B (0.55) MAPTNPC1RAB9ASMN1; SMN2KAT2B
SCHEMBL11241719 0.78 ADRB1 (0.62) MAPTNPC1RAB9ASMN1; SMN2KAT2B
Hydrochloric Acid SCHEMBL11230529 0.76 MAPT (0.50) MAPTSMN1; SMN2ADRB2ADRB1ADRB3

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
US-4356322-A ADRENERGIC STIMULANTS; CARDIOTONIC AGENTS VEB ARZNEIMITTELWERK DRESDEN (DD) 1982-10-26 US claimed
US-4356322-A ADRENERGIC STIMULANTS; CARDIOTONIC AGENTS VEB ARZNEIMITTELWERK DRESDEN (DD) 1982-10-26 US disclosed