SCHEMBL22561323

SCHEMBL22561323

CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCOCCn3cc(CNC(=O)CCCC#Cc4cnc(SC(C)(C)C)nc4)nn3)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(C)=O)C(C)C

nearest known ligand 0.35

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ ELANE P08246 1/20 0.35
▸ HDAC6 Q9UBN7 16/20 0.34
▸ HDAC8 Q9BY41 8/20 0.34
▸ HDAC3 O15379 15/20 0.34
▸ HDAC1 Q13547 15/20 0.34
▸ HDAC4 P56524 7/20 0.34
▸ HDAC7 Q8WUI4 7/20 0.34
▸ HDAC2 Q92769 7/20 0.34
▸ HDAC10 Q969S8 7/20 0.34
▸ HDAC11 Q96DB2 7/20 0.34
▸ HDAC9 Q9UKV0 7/20 0.34
▸ HDAC5 Q9UQL6 7/20 0.34
▸ ERBB2 P04626 1/20 0.32
▸ ITGB3 P05106 1/20 0.32
▸ ITGAV P06756 1/20 0.32
▸ ITGB5 P18084 1/20 0.32
▸ FOLH1 Q04609 1/20 0.32

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
SCHEMBL23193147 0.97 ELANE (0.34) ELANEHDAC6HDAC8HDAC3HDAC1
SCHEMBL22561273 0.97 ELANE (0.35) ELANEHDAC6HDAC8HDAC3HDAC1
SCHEMBL22561324 0.96 ELANE (0.35) ELANEHDAC6HDAC8HDAC3HDAC1
SCHEMBL21137682 0.95 ELANE (0.35) ELANEHDAC6HDAC8HDAC3HDAC1
SCHEMBL23193211 0.91 ELANE (0.34) ELANEHDAC6HDAC8HDAC3HDAC1
SCHEMBL31682827 0.90 ELANE (0.36) ELANEHDAC6HDAC8HDAC3HDAC1
SCHEMBL22561402 0.88 ELANE (0.35) ELANEHDAC6HDAC8HDAC3HDAC1
SCHEMBL21138208 0.88 HDAC6 (0.43) ELANEHDAC6HDAC8HDAC3HDAC1
SCHEMBL21137600 0.87 HDAC6 (0.33) ELANEHDAC6HDAC8HDAC3HDAC1
SCHEMBL23193185 0.86 HDAC1 (0.37) ELANEHDAC6HDAC3HDAC1HDAC2

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-3725798-A1 BIOACTIVE CONJUGATE, PREPARATION METHOD THEREFOR AND USE THEREOF Sichuan Kelun-Biotech Biopharmaceutical Co., Ltd. (CN) 2020-10-21 — — EP disclosed
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