Benzene

Benzene

SCHEMBL6595147

C#Cc1c(C(=O)O)nc2c([N+](=O)[O-])cccc2c1OCc1ccccc1.c1ccccc1

nearest known ligand 0.39

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PIN1 Q13526 2/20 0.39
SENP5 Q96HI0 1/20 0.39
SENP2 Q9HC62 1/20 0.39
SENP1 Q9P0U3 1/20 0.39
HTR1A P08908 1/20 0.38
ADRA1D P25100 1/20 0.38
ADRA1A P35348 1/20 0.38
ADRA1B P35368 1/20 0.38
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
POLB P06746 2/20 0.38
SENP8 Q96LD8 1/20 0.38
SENP7 Q9BQF6 1/20 0.38
SENP6 Q9GZR1 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
ATM Q13315 1/20 0.38
CTSV O60911 2/20 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
SCHEMBL6590199 0.95 SENP5 (0.38) PIN1SENP5SENP2SENP1HTR1A
SCHEMBL6079959 0.83 PIN1 (0.41) PIN1SENP5SENP2SENP1HTR1A
Benzene SCHEMBL6080664 0.83 MAPT (0.39) PIN1HTR1AADRA1DADRA1AADRA1B
Benzene SCHEMBL6592619 0.81 XDH (0.39) KDM4EALDH1A1
SCHEMBL6080724 0.81 MAPT (0.38) PIN1HTR1AADRA1DADRA1AADRA1B
SCHEMBL6079406 0.79 GPR35 (0.41) MEN1KMT2ATDP1L3MBTL1KDM4E
SCHEMBL6593145 0.77 XDH (0.40)
SCHEMBL6592928 0.75 CTSV (0.47) PIN1SENP5SENP2SENP1POLB
SCHEMBL6592924 0.75 CTSV (0.47) PIN1SENP5SENP2SENP1POLB
SCHEMBL6616134 0.75 MMP2 (0.36) PIN1MEN1KMT2APOLBSENP8

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-1451159-A1 COMPOSITIONS DERIVED FROM QUINOLINE AND QUINOXALINE, PREPARATION AND USE THEREOF NEURO3D (FR) 2004-09-01 EP disclosed
WO-2003010146-A1 COMPOSITIONS DERIVED FROM QUINOLINE AND QUINOXALINE, PREPARATION AND USE THEREOF NEURO3D (FR) 2003-02-06 WO disclosed