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Sugi Predict / Compounds / SCHEMBL21137872

SCHEMBL21137872

SCHEMBL21137872

CC(C)(COC(C)(C)CCn1cc(CNC(=O)c2ccc(-c3cnc(S(C)(=O)=O)nc3)cc2)nn1)NC(=O)COCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(COC=O)cc1

nearest known ligand 0.30

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ HDAC3 O15379 1/20 0.30
▸ HDAC4 P56524 1/20 0.30
▸ HDAC1 Q13547 1/20 0.30
▸ HDAC7 Q8WUI4 1/20 0.30
▸ HDAC2 Q92769 1/20 0.30
▸ HDAC10 Q969S8 1/20 0.30
▸ HDAC11 Q96DB2 1/20 0.30
▸ HDAC8 Q9BY41 1/20 0.30
▸ HDAC6 Q9UBN7 1/20 0.30
▸ HDAC9 Q9UKV0 1/20 0.30
▸ HDAC5 Q9UQL6 1/20 0.30
▸ NCOR2 Q9Y618 1/20 0.30

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
SCHEMBL22561392 0.87 FOLH1 (0.36) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL23193003 0.81 FOLH1 (0.35) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL22561326 0.78 — —
SCHEMBL23193044 0.74 FOLH1 (0.37) HDAC3HDAC4HDAC1HDAC7HDAC2
SCHEMBL22618762 0.72 FOLH1 (0.32) —
SCHEMBL23192990 0.72 FOLH1 (0.32) —
SCHEMBL23193103 0.71 FOLH1 (0.34) HDAC1HDAC6
SCHEMBL22618791 0.70 FOLH1 (0.34) —
SCHEMBL22388613 0.68 KLKB1 (0.37) —
SCHEMBL29293332 0.68 — —

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-2019114666-A1 BIOACTIVE CONJUGATE, PREPARATION METHOD THEREFOR AND USE THEREOF 四川科伦博泰生物医药股份有限公司 2019-06-20 — — WO disclosed
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