SCHEMBL16124409

SCHEMBL16124409

CN(C)c1ccc2cc(C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc3ccc(CN=[N+]=[N-])cc3)ccc2c1

nearest known ligand 0.61

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
PADI4 Q9UM07 6/20 0.61
PADI2 Q9Y2J8 4/20 0.61
PADI6 Q6TGC4 3/20 0.61
PDE4A P27815 2/20 0.61
PDE4B Q07343 2/20 0.61
PDE4C Q08493 2/20 0.61
PDE4D Q08499 2/20 0.61
MCHR1 Q99705 2/20 0.43

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
SCHEMBL10026327 0.87 PADI4 (0.72) PADI4PADI2PADI6PDE4APDE4B
SCHEMBL10060225 0.80 PADI4 (0.67) PADI4PADI2PADI6PDE4APDE4B
SCHEMBL10061251 0.78 PDE4A (0.57) PADI4PADI2PADI6PDE4APDE4B
SCHEMBL16541247 0.78 PDE4A (0.48) PADI4PADI2PADI6PDE4APDE4B
SCHEMBL2701630 0.78 PADI4 (0.73) PADI4PADI2PADI6PDE4APDE4B
SCHEMBL28476721 0.77 PADI4 (0.72) PADI4PADI2PADI6PDE4APDE4B
SCHEMBL10060238 0.76 PADI6 (0.55) PADI4PADI2PADI6PDE4APDE4B
SCHEMBL29453253 0.76 PADI4 (1.00) PADI4PADI2PADI6PDE4APDE4B
SCHEMBL16124246 0.74 PADI4 (0.72) PADI4PADI2PADI6PDE4APDE4B
SCHEMBL10026321 0.74 PDE4A (0.67) PADI4PADI2PADI6PDE4APDE4B

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
US-8969333-B2 Therapeutic compositions and methods THE PENN STATE RESEARCH FOUNDATION (US) 2015-03-03 US disclosed
US-20140288059-A1 THERAPEUTIC COMPOSITIONS AND METHODS THE PENN STATE RESEARCH FOUNDATION (US) 2014-09-25 US disclosed
US-20120108562-A1 THERAPEUTIC COMPOSITIONS AND METHODS THE PENN STATE RESEARCH FOUNDATION (US) 2012-05-03 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 (2 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-20140288059-A1 THERAPEUTIC COMPOSITIONS AND METHODS PADI4, PADI2, PADI3 PADI4 1/4885PADI2 2/4885PADI6 5/4885
US-20120108562-A1 THERAPEUTIC COMPOSITIONS AND METHODS PADI4, PADI2, PADI3 PADI4 1/4885PADI2 2/4885PADI6 5/4885

“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.