SCHEMBL9689487

SCHEMBL9689487

CC(C)c1ccc2cc(-c3nnnn3C(C)C(=O)O)sc2c1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC6 Q9UBN7 5/20 0.43
HDAC3 O15379 3/20 0.43
HDAC1 Q13547 3/20 0.43
HDAC2 Q92769 3/20 0.43
HDAC8 Q9BY41 2/20 0.43
PARP15 Q460N3 1/20 0.35
PARP10 Q53GL7 1/20 0.35
TNKS2 Q9H2K2 1/20 0.35
PARP2 Q9UGN5 1/20 0.35
ALDH1A1 P00352 2/20 0.35
RAB9A P51151 4/20 0.34
NPC1 O15118 2/20 0.34
MEN1 O00255 1/20 0.34
KMT2A Q03164 1/20 0.34
SMN1; SMN2 Q16637 2/20 0.33
SCN4A P35499 1/20 0.33
KDM4E B2RXH2 2/20 0.33
PRNP P04156 1/20 0.33
HPGD P15428 1/20 0.33
RXFP1 Q9HBX9 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
SCHEMBL9689969 0.88 HDAC3 (0.39) HDAC6HDAC3HDAC1HDAC2HDAC8
SCHEMBL9688900 0.85 KDM4E (0.41) HDAC6HDAC1ALDH1A1RAB9AKDM4E
SCHEMBL9690025 0.78 PPARA (0.42) HDAC6ALDH1A1RAB9ANPC1SMN1; SMN2
SCHEMBL9689482 0.76 ALDH1A1 (0.34) ALDH1A1RAB9AKMT2ASMN1; SMN2KDM4E
SCHEMBL9688550 0.76 ALDH1A1 (0.42) ALDH1A1RAB9ANPC1KMT2AKDM4E
SCHEMBL9689963 0.73 HDAC3 (0.43) HDAC6HDAC3HDAC1HDAC2HDAC8
SCHEMBL9469004 0.71 TDP1 (0.42) ALDH1A1KMT2AKDM4E
SCHEMBL9688521 0.70 SIGMAR1 (0.38) ALDH1A1RAB9AKMT2AKDM4EPRNP
SCHEMBL8947138 0.68 KMT2A (0.49) HDAC6ALDH1A1KMT2AKDM4E
SCHEMBL9689971 0.67 ALDH1A1 (0.35) ALDH1A1RAB9ANPC1MEN1KMT2A

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-0506011-A1 Tetrazoleacetic acid derivatives having aldose reductase inhibitory activity Wakamoto Pharmaceutical Co., Ltd. (JP) 1992-09-30 EP disclosed