SCHEMBL2994813

SCHEMBL2994813

CC(C)(C)c1cc2c(s1)CNCCC2

nearest known ligand 0.38

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
PNMT P11086 6/20 0.38
HPGD P15428 1/20 0.32
ALDH1A1 P00352 1/20 0.30
POLB P06746 1/20 0.30
PKM P14618 1/20 0.30
TLR9 Q9NR96 1/20 0.30
TLR8 Q9NR97 1/20 0.30
TLR7 Q9NYK1 1/20 0.30
PARP1 P09874 1/20 0.30
PARP2 Q9UGN5 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
SCHEMBL19240608 0.90 PNMT (0.43) PNMTTLR9TLR8TLR7PARP1
SCHEMBL23478610 0.80 PNMT (0.39) PNMT
SCHEMBL13424003 0.79 PNMT (0.61) PNMT
SCHEMBL6856723 0.78 DAO (0.44) HPGDALDH1A1POLBPKM
SCHEMBL11977467 0.78 HPGD (0.46) HPGDALDH1A1POLBPKM
SCHEMBL12563262 0.77 PNMT (0.62) PNMTTLR9TLR8TLR7PARP1
SCHEMBL3042471 0.77 PNMT (0.44) PNMTHPGD
SCHEMBL11987732 0.77 ALDH1A1 (0.49) HPGDALDH1A1POLBPKM
SCHEMBL11987742 0.77 ALDH1A1 (0.49) HPGDALDH1A1POLBPKM
SCHEMBL23142133 0.75 PNMT (0.39) PNMTALDH1A1TLR9TLR8TLR7

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
US-20100190772-A1 Substituted Azepine Derivatives As Serotonin Receptor Modulators BENNANI YOUSSEF L 2010-07-29 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-20100190772-A1 Substituted Azepine Derivatives As Serotonin Receptor Modulators HTR5A, HTR4, HTR2C PNMT 70/4885HPGD 1617/4885ALDH1A1 789/4885

“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.