SCHEMBL7821609

SCHEMBL7821609

O=C(OC(=O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1)c1ccncc1

nearest known ligand 0.67

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 6/20 0.67
ALDH1A1 P00352 6/20 0.67
KMT2A Q03164 5/20 0.67
MEN1 O00255 4/20 0.67
NPC1 O15118 2/20 0.67
LMNA P02545 2/20 0.67
TRPA1 O75762 1/20 0.67
CYP1A2 P05177 1/20 0.67
CYP2C9 P11712 1/20 0.67
TSHR P16473 1/20 0.67
CDK2 P24941 1/20 0.67
MAPK1 P28482 1/20 0.67
THPO P40225 1/20 0.67
BLM P54132 1/20 0.67
PMP22 Q01453 1/20 0.67
HSD17B10 Q99714 1/20 0.67
HDAC6 Q9UBN7 1/20 0.67
PKM P14618 1/20 0.56
KDM4E B2RXH2 3/20 0.51
THRB P10828 1/20 0.51

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
5-Nitro-2-Phenylpropylaminobenzoic Acid [Nppb] SCHEMBL7821604 0.87 MAPT (0.82) MAPTALDH1A1KMT2AMEN1NPC1
5-Nitro-2-Phenylpropylaminobenzoic Acid [Nppb] SCHEMBL29375101 0.81 MAPT (1.00) MAPTALDH1A1KMT2AMEN1NPC1
5-Nitro-2-Phenylpropylaminobenzoic Acid [Nppb] SCHEMBL159244 0.81 MAPT (1.00) MAPTALDH1A1KMT2AMEN1NPC1
SCHEMBL4217741 0.78 MAPT (0.93) MAPTALDH1A1KMT2AMEN1NPC1
SCHEMBL6374917 0.74 MAPT (0.82) MAPTALDH1A1KMT2AMEN1NPC1
SCHEMBL3029764 0.74 MAPT (1.00) MAPTALDH1A1KMT2AMEN1NPC1
SCHEMBL14280729 0.70 CDK2 (0.77) MAPTALDH1A1KMT2AMEN1NPC1
SCHEMBL21437337 0.69 KMT2A (0.65) MAPTALDH1A1KMT2AMEN1NPC1
SCHEMBL28469904 0.68 CES2 (0.52) MAPTALDH1A1KMT2AMEN1LMNA
SCHEMBL27577353 0.68 MAPT (0.69) MAPTALDH1A1KMT2AMEN1NPC1

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
EP-1091958-A1 SALTS OF PAROXETINE SMITHKLINE BEECHAM PLC (GB) 2001-04-18 EP disclosed
WO-2000001692-A1 SALTS OF PAROXETINE SMITHKLINE BEECHAM PLC (GB) 2000-01-13 WO disclosed