SCHEMBL328205

SCHEMBL328205

O=C1COc2ccc([N+](=O)[O-])cc2N1CCCN1CCOCC1

nearest known ligand 0.52

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 1/20 0.52
POLB P06746 2/20 0.49
CYP3A4 P08684 1/20 0.49
CYP2C9 P11712 1/20 0.49
CYP2C19 P33261 1/20 0.49
MAPT P10636 1/20 0.49
PKM P14618 1/20 0.49
EGFR P00533 11/20 0.49
ALDH1A1 P00352 2/20 0.48
SMN1; SMN2 Q16637 1/20 0.46

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
SCHEMBL10127888 0.91 POLB (0.49) KCNH2POLBMAPTPKMEGFR
SCHEMBL10127988 0.89 KCNH2 (0.50) KCNH2ALDH1A1
SCHEMBL13071334 0.88 KCNH2 (0.51) KCNH2MAPTALDH1A1
SCHEMBL13070937 0.86 KCNH2 (0.54) KCNH2
SCHEMBL10127884 0.85 KCNH2 (0.48) KCNH2POLBCYP3A4CYP2C9CYP2C19
SCHEMBL10127980 0.83 KCNH2 (0.47) KCNH2POLBMAPT
SCHEMBL10128002 0.82 EGFR (0.54) CYP3A4CYP2C9CYP2C19EGFR
SCHEMBL708100 0.82 KCNH2 (0.60) KCNH2CYP3A4CYP2C9CYP2C19
SCHEMBL328304 0.80 CHRM1 (0.50) KCNH2ALDH1A1
SCHEMBL4121923 0.80 KCNH2 (0.49) KCNH2POLBALDH1A1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9487491-B2 Diamino heterocyclic carboxamide compound ASTELLAS PHARMA INC. (JP) 2016-11-08 US disclosed
US-9487491-B2 Diamino heterocyclic carboxamide compound ASTELLAS PHARMA INC. (JP) 2016-11-08 US disclosed
EP-3009428-A1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND Astellas Pharma Inc. (JP) 2016-04-20 EP disclosed
EP-2428508-B1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND ASTELLAS PHARMA INC (JP) 2015-12-16 EP disclosed
US-8969336-B2 Diamino heterocyclic carboxamide compound ASTELLAS PHARMA INC. (JP) 2015-03-03 US disclosed
US-8969336-B2 Diamino heterocyclic carboxamide compound ASTELLAS PHARMA INC. (JP) 2015-03-03 US disclosed
US-20140371196-A1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND ASTELLAS PHARMA INC. (JP) 2014-12-18 US disclosed
US-20140371196-A1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND ASTELLAS PHARMA INC. (JP) 2014-12-18 US disclosed
EP-2428508-A1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND Astellas Pharma Inc. (JP) 2012-03-14 EP disclosed
US-20120040968-A1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND WATERS TECHNOLOGIES CORPORATION (US) 2012-02-16 US disclosed
US-20120040968-A1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND WATERS TECHNOLOGIES CORPORATION (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 (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-20140371196-A1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND EML4, ALK, ERBB4 KCNH2 2712/4885POLB 4590/4885CYP3A4 3570/4885
US-20120040968-A1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND EML4, ALK, ERBB4 KCNH2 2712/4885POLB 4590/4885CYP3A4 3570/4885

“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.