SCHEMBL617769

SCHEMBL617769

O=c1c2nn(Cc3ccc(I)cc3)c3ccsc3c-2nn1C1CCCOC1

nearest known ligand 0.36

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
FEN1 P39748 2/20 0.36
PDE4A P27815 2/20 0.35
PDE4B Q07343 2/20 0.35
PDE4C Q08493 2/20 0.35
PDE4D Q08499 2/20 0.35
PDE3B Q13370 1/20 0.34
PDE3A Q14432 1/20 0.34
CNR1 P21554 2/20 0.34
CNR2 P34972 2/20 0.34
PDE1A P54750 1/20 0.33
PDE1B Q01064 1/20 0.33
PDE1C Q14123 1/20 0.33
ERCC5 P28715 1/20 0.32
HRH3 Q9Y5N1 2/20 0.32
PKM P14618 1/20 0.31
PKLR P30613 1/20 0.31
LMNA P02545 1/20 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
SCHEMBL13153809 0.86 FEN1 (0.32) FEN1PDE4APDE4BPDE4CPDE4D
SCHEMBL617714 0.86 PDE1B (0.35) FEN1PDE4APDE4BPDE4CPDE4D
SCHEMBL615989 0.86 CHRM1 (0.40) PDE4APDE4BPDE4CPDE4DPDE3B
SCHEMBL616912 0.84 FEN1 (0.35) FEN1PDE4APDE4BPDE4CPDE4D
SCHEMBL7908279 0.83 PDE4A (0.46) PDE4APDE4BPDE4CPDE4DPDE3B
SCHEMBL614876 0.77 L3MBTL1 (0.36) PDE4APDE4BPDE4CPDE4DPDE3B
SCHEMBL14876647 0.77 ESR1 (0.39) PDE4APDE4BPDE4CPDE4DPDE3B
SCHEMBL7910180 0.72 PDE4A (0.44) PDE4APDE4BPDE4CPDE4DPDE3B
SCHEMBL3787499 0.71 PDE4A (0.42) PDE4APDE4BPDE4CPDE4DPDE3B
SCHEMBL3807036 0.70 CHRM1 (0.48) PDE4APDE4BPDE4CPDE4DPDE3B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2421366-B1 HETEROCYCLIC FUSED CINNOLINE M1 RECEPTOR POSITIVE ALLOSTERIC MODULATORS MERCK SHARP & DOHME (US) 2013-08-28 EP disclosed
US-8293744-B2 Heterocyclic fused cinnoline M1 receptor positive allosteric modulators MERCK SHARP & DOHME CORP. (US) 2012-10-23 US disclosed
US-20120040978-A1 Heterocyclic Fused Cinnoline M1 Receptor Positive Allosteric Modulators MERCK SHARP & DOHME CORP. (US) 2012-02-16 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20120040978-A1 Heterocyclic Fused Cinnoline M1 Receptor Positive Allosteric Modulators CHRM1, CNR1, CHRNA7 FEN1 3915/4885PDE4A 1160/4885PDE4B 1019/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.