SCHEMBL27323014

SCHEMBL27323014

CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)O

nearest known ligand 0.81

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.76
ALDH1A1 P00352 4/20 0.40
GPR35 Q9HC97 4/20 0.40
KMT2A Q03164 3/20 0.39
MEN1 O00255 2/20 0.39
LMNA P02545 2/20 0.39
POLB P06746 1/20 0.39
MAPT P10636 2/20 0.39
CYP1A2 P05177 2/20 0.39
KDM4E B2RXH2 1/20 0.39
TTR P02766 1/20 0.39
CYP2C9 P11712 1/20 0.39
HPGD P15428 1/20 0.39
ALOX15 P16050 1/20 0.39
ALOX12 P18054 1/20 0.39
MAPK1 P28482 1/20 0.39
RECQL P46063 1/20 0.39
PMP22 Q01453 1/20 0.39
HIF1A Q16665 1/20 0.39
HSD17B10 Q99714 1/20 0.39

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
SCHEMBL17764795 1.00 TDP1 (0.76) TDP1ALDH1A1GPR35KMT2AMEN1
SCHEMBL29391643 0.90 TDP1 (0.76) TDP1ALDH1A1GPR35KMT2AMEN1
SCHEMBL164208 0.90 TDP1 (0.76) TDP1ALDH1A1GPR35KMT2AMEN1
SCHEMBL29413979 0.86 TDP1 (1.00) TDP1ALDH1A1GPR35KMT2AMEN1
SCHEMBL11790898 0.86 TDP1 (0.71) TDP1ALDH1A1GPR35KMT2AMEN1
SCHEMBL14906 0.86 TDP1 (1.00) TDP1ALDH1A1GPR35KMT2AMEN1
SCHEMBL11651820 0.85 TDP1 (0.77) TDP1ALDH1A1GPR35KMT2AMEN1
Hydrogen Sulfide SCHEMBL28307249 0.85 TDP1 (0.98) TDP1ALDH1A1GPR35KMT2AMEN1
SCHEMBL27479445 0.85 TDP1 (0.69) TDP1ALDH1A1GPR35KMT2AMEN1
SCHEMBL9420507 0.85 TDP1 (0.69) TDP1ALDH1A1GPR35KMT2AMEN1

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-1046706-C Phenylacetic acid derivatives, their preparation and related intermediates, and compositions containing them BASF AG (DE) 1999-11-24 CN disclosed