SCHEMBL7909456

SCHEMBL7909456

CN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(N(C)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.[NaH].[NaH]

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA1 P00915 4/20 0.53
CA2 P00918 4/20 0.53
CA9 Q16790 4/20 0.53
CA12 O43570 3/20 0.53
ENPP2 Q13822 1/20 0.39
ALDH1A1 P00352 1/20 0.38
NPSR1 Q6W5P4 1/20 0.37
RECQL P46063 1/20 0.37
MCL1 Q07820 1/20 0.37
KCNH3 Q9ULD8 5/20 0.37
NPY5R Q15761 1/20 0.36
EGFR P00533 1/20 0.36
SNCA P37840 1/20 0.36
RHOA P61586 1/20 0.36
TNNI3 P19429 1/20 0.35
TNNT2 P45379 1/20 0.35
TNNC1 P63316 1/20 0.35
HKDC1 Q2TB90 1/20 0.35
CRHR1 P34998 1/20 0.35
PDE5A O76074 1/20 0.35

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
SCHEMBL893424 1.00 CA1 (0.53) CA1CA2CA9CA12ENPP2
SCHEMBL11028760 1.00 CA1 (0.53) CA1CA2CA9CA12ENPP2
SCHEMBL30449330 0.99 CA1 (0.53) CA1CA2CA9CA12ENPP2
SCHEMBL789844 0.99 CA1 (0.53) CA1CA2CA9CA12ENPP2
SCHEMBL789843 0.99 CA1 (0.53) CA1CA2CA9CA12ENPP2
SCHEMBL454118 0.98 CA1 (0.55) CA1CA2CA9CA12ENPP2
SCHEMBL31004082 0.98 CA1 (0.55) CA1CA2CA9CA12ENPP2
Potassium SCHEMBL2220697 0.98 CA1 (0.53) CA1CA2CA9CA12ENPP2
SCHEMBL16264742 0.95 CA1 (0.50) CA1CA2CA9CA12ENPP2
SCHEMBL14391279 0.94 CA1 (0.59) CA1CA2CA9CA12ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20190233760-A1 METHOD FOR APPLYING A TREATMENT AGENT TO A SUBSTRATE XEROS LIMITED (GB) 2019-08-01 US disclosed
EP-0915960-A4 A PROCESS AND COMPOSITION FOR DETERGENTS PROCTER & GAMBLE (US) 2001-09-19 EP disclosed
EP-0915960-A1 A PROCESS AND COMPOSITION FOR DETERGENTS THE PROCTER & GAMBLE COMPANY (US) 1999-05-19 EP disclosed
WO-1998004672-A1 A PROCESS AND COMPOSITION FOR DETERGENTS THE PROCTER & GAMBLE COMPANY (US) 1998-02-05 WO disclosed