SCHEMBL6562091

SCHEMBL6562091

NC(=O)SCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.75

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
IDO1 P14902 4/20 0.75
LOXL2 Q9Y4K0 1/20 0.53
CYP1A2 P05177 3/20 0.53
CYP2C19 P33261 3/20 0.53
CYP2C9 P11712 2/20 0.53
EPHX1 P07099 1/20 0.52
TSHR P16473 2/20 0.52
ALDH1A1 P00352 4/20 0.48
KMT2A Q03164 3/20 0.48
MEN1 O00255 2/20 0.48
MAPT P10636 2/20 0.48
TP53 P04637 1/20 0.48
ALOX15 P16050 1/20 0.48
MAPK1 P28482 1/20 0.48
RECQL P46063 1/20 0.48
CACNA1C Q13936 1/20 0.48
LMNA P02545 2/20 0.47
GAA P10253 2/20 0.47
POLB P06746 1/20 0.47
CYP3A4 P08684 1/20 0.47

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
SCHEMBL1708732 0.86 IDO1 (1.00) IDO1LOXL2CYP1A2ALDH1A1KMT2A
Hydrochloric Acid SCHEMBL5220646 0.84 IDO1 (1.00) IDO1LOXL2CYP1A2ALDH1A1KMT2A
Bromide SCHEMBL1282910 0.84 IDO1 (0.97) IDO1LOXL2CYP1A2ALDH1A1KMT2A
SCHEMBL8601258 0.82 IDO1 (0.65) IDO1LOXL2CYP1A2CYP2C19CYP2C9
SCHEMBL6562489 0.79 IDO1 (0.61) IDO1LOXL2CYP1A2CYP2C19CYP2C9
SCHEMBL15457425 0.79 IDO1 (0.70) IDO1LOXL2CYP1A2CYP2C19CYP2C9
SCHEMBL28866767 0.77 IDO1 (0.62) IDO1LOXL2CYP1A2CYP2C19CYP2C9
SCHEMBL1035377 0.77 CYP2C19 (0.81) IDO1LOXL2CYP1A2CYP2C19CYP2C9
SCHEMBL3244320 0.77 CYP2C19 (0.63) IDO1LOXL2CYP1A2CYP2C19CYP2C9
Urea SCHEMBL27805729 0.76 TSHR (0.74) LOXL2TSHRALDH1A1KMT2AMEN1

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1397480-A1 WATER SOLUBLE PACKAGE AND LIQUID CONTENTS THEREOF UNILEVER PLC (GB) 2004-03-17 EP disclosed
WO-2002102955-A1 WATER SOLUBLE PACKAGE AND LIQUID CONTENTS THEREOF UNILEVER PLC (GB) 2002-12-27 WO disclosed
US-20020198125-A1 Water soluble package and liquid contents thereof UNILEVER HOME & PERSONAL CARE USA, DIVISION OF CONOPCO, INC. 2002-12-26 US disclosed