SCHEMBL3974563

SCHEMBL3974563

COC(=O)c1cc(N)c(I)cc1O

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 6/20 0.54
CFTR P13569 3/20 0.50
NQO2 P16083 1/20 0.50
CA12 O43570 2/20 0.49
CA1 P00915 2/20 0.49
CA2 P00918 2/20 0.49
CA7 P43166 2/20 0.49
CA9 Q16790 2/20 0.49
CA14 Q9ULX7 2/20 0.49
PDK2 Q15119 1/20 0.49
PDK4 Q16654 1/20 0.49
KDM4E B2RXH2 6/20 0.47
ALDH1A1 P00352 5/20 0.46
HSD17B10 Q99714 3/20 0.46
MAPT P10636 2/20 0.46
HPGD P15428 2/20 0.46
GLA P06280 2/20 0.46
CASP1 P29466 1/20 0.46
CASP7 P55210 1/20 0.46
ATM Q13315 1/20 0.46

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
SCHEMBL24413993 0.87 CFTR (0.58) GAACFTRNQO2CA12CA1
SCHEMBL2701033 0.85 GAA (0.61) GAACFTRCA12CA1CA2
SCHEMBL18863815 0.83 GAA (0.59) GAACFTRCA12CA1CA2
SCHEMBL29370673 0.83 GAA (0.59) GAACFTRCA12CA1CA2
SCHEMBL29790105 0.82 KDM4E (0.50) GAACFTRNQO2KDM4EALDH1A1
SCHEMBL2690892 0.82 KDM4E (0.50) GAACFTRNQO2KDM4EALDH1A1
SCHEMBL31515143 0.81 GAA (0.53) GAACFTRNQO2KDM4EALDH1A1
SCHEMBL23874532 0.81 GAA (0.61) GAACFTRNQO2KDM4EALDH1A1
SCHEMBL23536211 0.81 NQO2 (0.49) GAACFTRNQO2CA1CA2
SCHEMBL30064505 0.81 NQO2 (0.49) GAACFTRNQO2CA1CA2

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-2009049098-A2 MATERIALS AND METHODS FOR REGULATING THE ACTIVITY OF PHOSPHATASES INDIANA UNIVERSITY RESEARCH & TECHNOLOGY CORPORATION (US) 2009-04-16 WO disclosed