SCHEMBL20147110

SCHEMBL20147110

COC(=O)OCC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])cc1OC=O

nearest known ligand 0.36

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
POLB P06746 2/20 0.35
HTT P42858 1/20 0.35
TDP1 Q9NUW8 3/20 0.35
ALDH1A1 P00352 8/20 0.34
CYP3A4 P08684 2/20 0.34
KDM4E B2RXH2 2/20 0.34
MAPT P10636 1/20 0.34
ALOX15 P16050 1/20 0.34
PRKDC P78527 1/20 0.34
HSD17B10 Q99714 1/20 0.34
NPSR1 Q6W5P4 2/20 0.34
TSHR P16473 1/20 0.34
NPC1 O15118 1/20 0.34
HPGD P15428 2/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
LMNA P02545 1/20 0.33

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
SCHEMBL784675 0.87 POLB (0.37) POLBHTTTDP1ALDH1A1CYP3A4
SCHEMBL20219320 0.83 POLB (0.34) POLBHTTTDP1ALDH1A1CYP3A4
SCHEMBL20219271 0.81 ALDH1A1 (0.41) POLBHTTTDP1ALDH1A1CYP3A4
SCHEMBL6730684 0.81 POLB (0.36) POLBHTTTDP1ALDH1A1CYP3A4
SCHEMBL769470 0.79 ALDH1A1 (0.38) POLBHTTTDP1ALDH1A1CYP3A4
SCHEMBL769472 0.77 ALDH1A1 (0.36) POLBHTTTDP1ALDH1A1CYP3A4
SCHEMBL769471 0.77 ALDH1A1 (0.36) POLBHTTTDP1ALDH1A1CYP3A4
SCHEMBL22754449 0.77 ALDH1A1 (0.35) POLBHTTTDP1ALDH1A1CYP3A4
SCHEMBL19393806 0.76 HTT (0.40) POLBHTTTDP1ALDH1A1CYP3A4
SCHEMBL19393875 0.75 POLB (0.37) POLBHTTTDP1ALDH1A1CYP3A4

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
EP-2408749-B1 MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR VERTEX PHARMA (US) 2018-05-16 EP disclosed