Sugi Predict

Sugi Predict / Compounds / SCHEMBL21138200

SCHEMBL21138200

SCHEMBL21138200

CC[C@@]1(OC(=O)OCc2ccc(NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NC(C)(C)COC(C)(C)CNC(=O)CCC/C=C/c3cnc(S(C)(=O)=O)nc3)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(C(C)C)S(C)(=O)=O

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HDAC1 Q13547 9/20 0.37
▸ HDAC6 Q9UBN7 9/20 0.37
▸ HDAC3 O15379 8/20 0.37
▸ ELANE P08246 1/20 0.35
▸ TOP1 P11387 4/20 0.33
▸ KDM4E B2RXH2 1/20 0.33
▸ GLA P06280 1/20 0.33
▸ GAA P10253 1/20 0.33
▸ HTT P42858 1/20 0.33
▸ RAB9A P51151 1/20 0.33
▸ RXFP1 Q9HBX9 1/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ HPGD P15428 1/20 0.33
▸ SMN1; SMN2 Q16637 1/20 0.33
▸ HIF1A Q16665 1/20 0.33
▸ HSD17B10 Q99714 1/20 0.33
▸ ITGB3 P05106 1/20 0.32
▸ ITGAV P06756 1/20 0.32
▸ ITGB5 P18084 1/20 0.32
▸ HSP90AA1 P07900 2/20 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
SCHEMBL22561389 0.97 HDAC1 (0.36) HDAC1HDAC6HDAC3ELANETOP1
SCHEMBL22561464 0.93 HDAC6 (0.34) HDAC1HDAC6HDAC3ELANETOP1
SCHEMBL21137619 0.92 ELANE (0.39) HDAC1HDAC6HDAC3ELANETOP1
SCHEMBL22618756 0.92 ELANE (0.39) HDAC1HDAC6HDAC3ELANETOP1
SCHEMBL22618828 0.91 ELANE (0.39) HDAC1HDAC6HDAC3ELANETOP1
SCHEMBL22618768 0.88 ELANE (0.38) HDAC1HDAC6HDAC3ELANETOP1
SCHEMBL22618767 0.88 ELANE (0.38) HDAC1HDAC6HDAC3ELANETOP1
SCHEMBL22561384 0.88 HDAC1 (0.41) HDAC1HDAC6HDAC3ELANETOP1
SCHEMBL22618829 0.87 ELANE (0.35) HDAC1HDAC6HDAC3ELANEITGB3
SCHEMBL21138196 0.86 TOP1 (0.43) HDAC1HDAC6HDAC3ELANETOP1

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
Send feedback