SCHEMBL10126752

SCHEMBL10126752

COc1cc(N2CCC(N3C[C@@H](O)[C@H](O)C3)CC2)ccc1[N+](=O)[O-]

nearest known ligand 0.64

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.64
LMNA P02545 2/20 0.64
SIRT6 Q8N6T7 3/20 0.61
MAPT P10636 9/20 0.61
HTR6 P50406 1/20 0.45
PLK1 P53350 4/20 0.44
MAPK1 P28482 2/20 0.43
TDP1 Q9NUW8 1/20 0.43
RAB9A P51151 1/20 0.43
HPGD P15428 1/20 0.41
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
HTT P42858 1/20 0.41
CYP1A2 P05177 1/20 0.40
CYP2C19 P33261 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40

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
SCHEMBL519500 0.89 ALDH1A1 (0.61) ALDH1A1LMNASIRT6MAPTHTR6
SCHEMBL519740 0.89 ALDH1A1 (0.61) ALDH1A1LMNASIRT6MAPTHTR6
SCHEMBL519501 0.89 ALDH1A1 (0.61) ALDH1A1LMNASIRT6MAPTHTR6
SCHEMBL520231 0.87 ALDH1A1 (0.76) ALDH1A1LMNASIRT6MAPTHTR6
SCHEMBL3704731 0.87 LMNA (0.62) ALDH1A1LMNASIRT6MAPTHTR6
SCHEMBL517681 0.87 ALDH1A1 (0.61) ALDH1A1LMNASIRT6MAPTHTR6
SCHEMBL18843599 0.87 ALDH1A1 (0.61) ALDH1A1LMNASIRT6MAPTHTR6
SCHEMBL311491 0.86 ALDH1A1 (0.74) ALDH1A1LMNASIRT6MAPTHTR6
SCHEMBL311272 0.86 ALDH1A1 (0.73) ALDH1A1LMNASIRT6MAPTHTR6
SCHEMBL2208227 0.85 ALDH1A1 (0.62) ALDH1A1LMNASIRT6MAPTHTR6

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 8 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
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
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 ALDH1A1 1554/4885LMNA 2845/4885SIRT6 446/4885
US-20120040968-A1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND EML4, ALK, ERBB4 ALDH1A1 1554/4885LMNA 2845/4885SIRT6 446/4885

“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.