SCHEMBL10045698

SCHEMBL10045698

CNc1ccc(CN(CC(=O)OC)C(=O)C(=O)OC)cc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPN1 P18031 2/20 0.34
PTPN6 P29350 1/20 0.34
PTPN11 Q06124 1/20 0.34
KDM4E B2RXH2 3/20 0.34
KMT2A Q03164 2/20 0.34
SAE1 Q9UBE0 1/20 0.34
UBA2 Q9UBT2 1/20 0.34
NR1D1 P20393 1/20 0.33
CYP4F2 P78329 1/20 0.33
CYP4A11 Q02928 1/20 0.33
ALDH1A1 P00352 4/20 0.33
MAPT P10636 1/20 0.33
HDAC1 Q13547 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33
GAA P10253 2/20 0.33
SMN1; SMN2 Q16637 2/20 0.33
NPC1 O15118 1/20 0.33
HPGD P15428 1/20 0.33
RAB9A P51151 1/20 0.33
NPSR1 Q6W5P4 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
SCHEMBL14944828 0.86 MMP8 (0.35) PTPN1PTPN6PTPN11KDM4EKMT2A
SCHEMBL10045693 0.83 MEN1 (0.46) PTPN1PTPN6PTPN11KDM4EKMT2A
SCHEMBL2286242 0.71 CYP4F2 (0.61) KDM4EKMT2ACYP4F2CYP4A11ALDH1A1
SCHEMBL10958880 0.70 NR1D1 (0.51) PTPN1PTPN6PTPN11KDM4EKMT2A
SCHEMBL9054540 0.69 EPHX2 (0.53) CYP4F2CYP4A11NPC1RAB9A
SCHEMBL597578 0.68 IDO1 (0.52) KMT2ACYP4F2CYP4A11ALDH1A1MAPT
SCHEMBL1996221 0.68 MEN1 (0.41) KDM4EKMT2AALDH1A1SMN1; SMN2HPGD
SCHEMBL20852089 0.68 LPAR1 (0.48) KMT2AALDH1A1MAPTSMN1; SMN2NPSR1
SCHEMBL4241630 0.67 ALDH1A1 (0.49) PTPN1PTPN6PTPN11KDM4EKMT2A
SCHEMBL14839655 0.66 ACHE (0.49) KDM4EKMT2AALDH1A1MAPTRAB9A

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
WO-2012012627-A1 METHOD OF PREVENTING OR TREATING VIRAL INFECTION THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2012-01-26 WO disclosed