SCHEMBL28038696

SCHEMBL28038696

CC(OC=O)c1cn(CCCCC[SH](=O)=O)c2ccc(Cl)cc12

nearest known ligand 0.37

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PSEN1 P49768 8/20 0.37
PSEN2 P49810 7/20 0.37
APH1B Q8WW43 7/20 0.37
NCSTN Q92542 7/20 0.37
APH1A Q96BI3 7/20 0.37
PSENEN Q9NZ42 7/20 0.37
ACLY P53396 4/20 0.36
HDAC1 Q13547 1/20 0.34
HDAC6 Q9UBN7 1/20 0.34
CNR2 P34972 1/20 0.34
PTGER4 P35408 1/20 0.33
CYP19A1 P11511 1/20 0.32
KCNH2 Q12809 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
SCHEMBL27417452 0.86 CNR2 (0.40) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL27449972 0.83 PTGER4 (0.38) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL27418241 0.83 CYP19A1 (0.43) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL28746660 0.77 RAB9A (0.35) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL27430039 0.74 KCNH2 (0.39) PTGER4KCNH2
SCHEMBL27570408 0.70 ALDH1A1 (0.37)
SCHEMBL27919840 0.69 CYP19A1 (0.46) CYP19A1
SCHEMBL27633286 0.69 MAPT (0.37) CYP19A1
SCHEMBL27552395 0.68 KCNA3 (0.33)
SCHEMBL27782147 0.66 EGFR (0.42) CYP19A1

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
CN-105392787-A Aza-oxo-indoles for the treatment and prophylaxis of respiratory syncytial virus infection HOFFMANN LA ROCHE 2016-03-09 CN disclosed