SCHEMBL29798797

SCHEMBL29798797

CCCN(CCC)C(=O)COC(=O)C1(CNS(=O)(=O)c2cccc(C(=O)N3CCC4(CC3)CN/C(=N\C(=O)c3nc(Cl)c(N)nc3N)N4)c2)CCC1

nearest known ligand 0.34

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ENPP2 Q13822 1/20 0.34
ATXN2 Q99700 1/20 0.34
ALDH1A1 P00352 2/20 0.32
LMNA P02545 1/20 0.31
MAPK1 P28482 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
PKM P14618 1/20 0.31
RAB9A P51151 1/20 0.31
PKLR P30613 2/20 0.30
HSD11B1 P28845 2/20 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
SCHEMBL782923 1.00 ENPP2 (0.34) ENPP2ATXN2ALDH1A1LMNAMAPK1
SCHEMBL782925 1.00 ENPP2 (0.34) ENPP2ATXN2ALDH1A1LMNAMAPK1
SCHEMBL781745 0.90 ALDH1A1 (0.35) ENPP2ATXN2ALDH1A1LMNAMAPK1
SCHEMBL781747 0.90 ALDH1A1 (0.35) ENPP2ATXN2ALDH1A1LMNAMAPK1
SCHEMBL29798818 0.90 ALDH1A1 (0.35) ENPP2ATXN2ALDH1A1LMNAMAPK1
SCHEMBL29798819 0.90 ALDH1A1 (0.35) ENPP2ATXN2ALDH1A1LMNAMAPK1
Succinic Acid SCHEMBL781782 0.88 ALDH1A1 (0.36) ENPP2ATXN2ALDH1A1LMNAMAPK1
Succinic Acid SCHEMBL781781 0.88 ALDH1A1 (0.36) ENPP2ATXN2ALDH1A1LMNAMAPK1
SCHEMBL781683 0.87 ENPP2 (0.34) ENPP2ATXN2ALDH1A1LMNAMAPK1
SCHEMBL781681 0.87 ENPP2 (0.34) ENPP2ATXN2ALDH1A1LMNAMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-4223294-A1 PHARMACEUTICAL COMPOSITIONS FOR THE TREATMENT OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR MEDIATED DISEASES Vertex Pharmaceuticals Incorporated (US) 2023-08-09 EP disclosed
CN-110840847-B Pharmaceutical compositions for the treatment of cystic fibrosis transmembrane conductance regulator mediated diseases 沃泰克斯药物股份有限公司 2022-07-29 CN disclosed