SCHEMBL4819048

SCHEMBL4819048

CC(C)N(CCOc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C.CC(C)NCCOc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.50

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.50
KCNH2 Q12809 6/20 0.44
MAPT P10636 2/20 0.43
KDM4E B2RXH2 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
ACHE P22303 1/20 0.42
SLC6A4 P31645 1/20 0.42
DRD2 P14416 1/20 0.41
DRD4 P21917 1/20 0.41
DRD3 P35462 1/20 0.41

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
SCHEMBL4496249 0.92 KCNH2 (0.51) ALDH1A1KCNH2MAPTACHESLC6A4
SCHEMBL4501410 0.81 ALDH1A1 (0.62) ALDH1A1KCNH2MAPTDRD2DRD4
Hydrochloric Acid SCHEMBL10410496 0.80 ALDH1A1 (0.61) ALDH1A1KCNH2MAPTDRD2DRD4
SCHEMBL16682352 0.79 KCNH2 (0.60) KCNH2MAPTACHESLC6A4
SCHEMBL991681 0.78 KCNH2 (0.54) KCNH2MAPTACHESLC6A4
SCHEMBL6643236 0.77 ALDH1A1 (0.68) ALDH1A1KCNH2MAPTKDM4ETDP1
SCHEMBL6181736 0.76 KCNH2 (0.57) ALDH1A1KCNH2MAPTACHESLC6A4
SCHEMBL30849521 0.76 KCNH2 (0.50) KCNH2MAPTACHE
SCHEMBL4480987 0.75 TDP1 (0.45) ALDH1A1KDM4ETDP1
SCHEMBL6247395 0.75 KCNH2 (0.56) KCNH2MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7442698-B2 Substituted heterocyclic compounds and methods of use AMGEN INC. (US) 2008-10-28 US disclosed
EP-1648464-A1 2-AMINO-4-HYDROXY-5-PYRIMIDINCARBOXAMID DERIVATIVES AND RELATED COMPOUNDS AS T-CELL ACTIVATION INHIBITORS FOR THE TREATMENT OF INFLAMMATIONS AMGEN INC. (US) 2006-04-26 EP disclosed
US-20050026914-A1 Substituted heterocyclic compounds and methods of use AMGEN INC. 2005-02-03 US disclosed
WO-2005009443-A1 2-AMINO-4-HYDROXY-5-PYRIMIDINECARBOXAMIDE DERIVATIVES AND RELATED COMPOUNDS AS INHIBITORS OF T CELL ACTIVATION FOR THE TREATMENT OF INFLAMMATORY DISEASES AMGEN INC. (US) 2005-02-03 WO 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-20050026914-A1 Substituted heterocyclic compounds and methods of use NFATC1, ICOS, BET1 ALDH1A1 370/4885KCNH2 2422/4885MAPT 1512/4885

“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.