SCHEMBL7940108

SCHEMBL7940108

CC(C)c1ccc([N+](=O)[O-])c(O)c1.CC(C)c1cccc(O)c1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GPR35 Q9HC97 3/20 0.46
ALDH1A1 P00352 3/20 0.45
ALOX15 P16050 3/20 0.45
ALOX12 P18054 3/20 0.45
TYR P14679 2/20 0.45
HTT P42858 2/20 0.45
KDM4E B2RXH2 1/20 0.45
MDM4 O15151 1/20 0.45
CA1 P00915 1/20 0.45
CA2 P00918 1/20 0.45
TP53 P04637 1/20 0.45
CYP3A4 P08684 1/20 0.45
MAPT P10636 1/20 0.45
HPGD P15428 1/20 0.45
CA5A P35218 1/20 0.45
HDAC4 P56524 1/20 0.45
MDM2 Q00987 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
CA9 Q16790 1/20 0.45
HDAC2 Q92769 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
SCHEMBL5595045 0.89 GPR35 (0.56) GPR35ALDH1A1ALOX15ALOX12TYR
SCHEMBL4319781 0.78 GPR35 (0.55) GPR35ALDH1A1ALOX15ALOX12KDM4E
SCHEMBL4457398 0.78 GPR35 (0.55) GPR35ALDH1A1ALOX15ALOX12KDM4E
SCHEMBL29426960 0.77 ADRB1 (0.61) ALDH1A1ALOX15ALOX12TYRHTT
SCHEMBL51528 0.77 ADRB1 (0.61) ALDH1A1ALOX15ALOX12TYRHTT
SCHEMBL1026668 0.76 ALDH1A1 (0.56) GPR35ALDH1A1ALOX15ALOX12TYR
Formaldehyde SCHEMBL27575605 0.75 KDM4E (0.57) ALDH1A1ALOX15ALOX12TYRHTT
SCHEMBL6351865 0.75 ADRB1 (0.59) ALDH1A1ALOX15ALOX12TYRHTT
Ethane SCHEMBL16736754 0.75 ADRB1 (0.59) ALDH1A1ALOX15ALOX12TYRHTT
Hydrogen Peroxide SCHEMBL11040445 0.75 ADRB1 (0.59) ALDH1A1ALOX15ALOX12TYRHTT

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
US-6262113-B1 HYDROXY- OR MERCAPTO-PHENYLUREAS SMITHKLINE BEECHAM CORPORATION 2001-07-17 US disclosed