SCHEMBL28236293

SCHEMBL28236293

CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(CBr)cc1

nearest known ligand 0.55

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HDAC8 Q9BY41 1/20 0.44
MEN1 O00255 1/20 0.44
KMT2A Q03164 1/20 0.44
SIRT5 Q9NXA8 1/20 0.44
CA2 P00918 1/20 0.43
CTSS P25774 1/20 0.42
CTSK P43235 1/20 0.42
BACE1 P56817 10/20 0.41
BACE2 Q9Y5Z0 1/20 0.41
HDAC4 P56524 1/20 0.41
HDAC1 Q13547 1/20 0.41

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
SCHEMBL28236294 1.00 HDAC8 (0.44) HDAC8MEN1KMT2ASIRT5CA2
SCHEMBL18921022 0.92 MEN1 (0.44) HDAC8MEN1KMT2ACA2CTSS
SCHEMBL18921021 0.92 MEN1 (0.44) HDAC8MEN1KMT2ACA2CTSS
SCHEMBL17595568 0.86 MEN1 (0.41) HDAC8MEN1KMT2ASIRT5CA2
SCHEMBL17595565 0.86 MEN1 (0.41) HDAC8MEN1KMT2ASIRT5CA2
SCHEMBL29127370 0.85 HDAC8 (0.43) HDAC8MEN1KMT2ASIRT5CA2
SCHEMBL19302582 0.84 MEN1 (0.55) MEN1KMT2ACA2CTSSCTSK
SCHEMBL17595996 0.83 MEN1 (0.45) HDAC8MEN1KMT2ACA2CTSS
SCHEMBL17595993 0.83 MEN1 (0.45) HDAC8MEN1KMT2ACA2CTSS
SCHEMBL17595995 0.83 MEN1 (0.45) HDAC8MEN1KMT2ACA2CTSS

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
CN-108367043-A The conjugate of quaternized tubulysin compound 西雅图基因公司 2018-08-03 CN disclosed