SCHEMBL8926311

SCHEMBL8926311

CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(OC(=O)c2ccc(CCNC)cc2)c(Cl)c1O

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 5/20 0.42
ITGA4 P13612 5/20 0.42
ITGB7 P26010 5/20 0.42
GAA P10253 3/20 0.40
GLA P06280 2/20 0.40
ALDH1A1 P00352 1/20 0.40
HPGD P15428 1/20 0.40
ABCC2 Q92887 1/20 0.40
PTGS2 P35354 1/20 0.40
RAB9A P51151 1/20 0.40
PRSS1 P07477 2/20 0.39
PRSS2 P07478 2/20 0.39
PRSS3 P35030 2/20 0.39
TP53 P04637 1/20 0.39

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
SCHEMBL6421069 0.80 GAA (0.51) GAAGLAALDH1A1HPGDABCC2
SCHEMBL24893888 0.78 GAA (0.45) GAAGLAALDH1A1HPGDABCC2
SCHEMBL6419633 0.75 ALDH1A1 (0.45) GAAGLAALDH1A1HPGDABCC2
Hydrochloric Acid SCHEMBL6419620 0.75 ALDH1A1 (0.44) GAAGLAALDH1A1HPGDABCC2
Hydrochloric Acid SCHEMBL5961012 0.74 GAA (0.41) GAAGLAALDH1A1HPGDABCC2
SCHEMBL5961018 0.74 GLA (0.41) ITGB1ITGA4ITGB7GAAGLA
SCHEMBL5961147 0.74 RAB9A (0.43) GAAGLAALDH1A1RAB9A
SCHEMBL6423309 0.74 ALDH1A1 (0.45) GAAGLAALDH1A1HPGDABCC2
Hydrochloric Acid SCHEMBL5961021 0.73 GLA (0.40) ITGB1ITGA4ITGB7GAAGLA
Hydrochloric Acid SCHEMBL5961015 0.73 GAA (0.40) GAAGLAALDH1A1HPGDABCC2

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0781282-A1 [1,2,4]TRIAZOLO[4,3-a]QUINOXALINONE DERIVATIVES, THEIR PREPARATION AND USE NOVO NORDISK A/S (DK) 1997-07-02 EP claimed
WO-1996008493-A1 [1,2,4]TRIAZOLO[4,3-a]QUINOXALINONE DERIVATIVES, THEIR PREPARATION AND USE NOVO NORDISK A/S (DK) 1996-03-21 WO claimed
JP-9124571-A None JP disclosed
EP-0781282-A1 [1,2,4]TRIAZOLO[4,3-a]QUINOXALINONE DERIVATIVES, THEIR PREPARATION AND USE NOVO NORDISK A/S (DK) 1997-07-02 EP disclosed
JP-H09124571-A AMIDE AND ITS USE JAPAN TOBACCO INC 1997-05-13 JP disclosed
WO-1996008493-A1 [1,2,4]TRIAZOLO[4,3-a]QUINOXALINONE DERIVATIVES, THEIR PREPARATION AND USE NOVO NORDISK A/S (DK) 1996-03-21 WO disclosed