SCHEMBL28300093

SCHEMBL28300093

Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-c1ccc(O)cc1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GPR35 Q9HC97 7/20 0.58
ALDH1A1 P00352 5/20 0.58
KMT2A Q03164 5/20 0.45
TDP1 Q9NUW8 4/20 0.45
MEN1 O00255 4/20 0.45
MAPK1 P28482 3/20 0.45
MAPT P10636 3/20 0.45
HPGD P15428 2/20 0.45
TSHR P16473 2/20 0.45
SMN1; SMN2 Q16637 2/20 0.45
TP53 P04637 1/20 0.45
KDM4E B2RXH2 1/20 0.45
TTR P02766 1/20 0.45
CYP1A2 P05177 1/20 0.45
CYP2C9 P11712 1/20 0.45
ALOX15 P16050 1/20 0.45
ALOX12 P18054 1/20 0.45
RECQL P46063 1/20 0.45
PMP22 Q01453 1/20 0.45
HIF1A Q16665 1/20 0.45

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
SCHEMBL27815805 0.89 GPR35 (0.52) GPR35ALDH1A1KMT2ATDP1MEN1
SCHEMBL28128897 0.81 GPR35 (0.58) GPR35ALDH1A1KMT2ATDP1MEN1
Trinitrotoluene SCHEMBL11327539 0.80 GPR35 (0.59) GPR35ALDH1A1KMT2ATDP1MEN1
SCHEMBL2333468 0.78 ACHE (0.55) GPR35ALDH1A1KMT2ATDP1MEN1
SCHEMBL27374917 0.76 TDP1 (0.51) GPR35ALDH1A1KMT2ATDP1MEN1
Dinitro Cresol SCHEMBL892354 0.75 ALDH1A1 (0.78) GPR35ALDH1A1KMT2ATDP1MEN1
Dinitro Cresol SCHEMBL8873755 0.74 GPR35 (1.00) GPR35ALDH1A1KMT2ATDP1MEN1
Dinitro Cresol SCHEMBL29430312 0.74 GPR35 (1.00) GPR35ALDH1A1KMT2ATDP1MEN1
Dinitro Cresol SCHEMBL20734 0.74 GPR35 (1.00) GPR35ALDH1A1KMT2ATDP1MEN1
SCHEMBL17119010 0.74 ALDH1A1 (0.55) GPR35ALDH1A1KMT2ATDP1MEN1

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
CN-109791129-A Improved low thermal mass GC module 珀金埃尔默健康科学有限公司 2019-05-21 CN disclosed