SCHEMBL4501410

SCHEMBL4501410

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

nearest known ligand 0.62

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.62
KCNH2 Q12809 3/20 0.58
DRD2 P14416 1/20 0.58
DRD4 P21917 1/20 0.58
DRD3 P35462 1/20 0.58
MAPT P10636 5/20 0.54
PTGS2 P35354 2/20 0.49
CRHBP P24387 1/20 0.49
CRHR2 Q13324 1/20 0.49
LTA4H P09960 1/20 0.49
PTGS1 P23219 1/20 0.49
HRH3 Q9Y5N1 1/20 0.49
L3MBTL1 Q9Y468 1/20 0.48

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
Hydrochloric Acid SCHEMBL10410496 0.98 ALDH1A1 (0.61) ALDH1A1KCNH2DRD2DRD4DRD3
SCHEMBL6643236 0.95 ALDH1A1 (0.68) ALDH1A1KCNH2DRD2DRD4DRD3
Hydrochloric Acid SCHEMBL10923967 0.84 ALDH1A1 (0.62) ALDH1A1KCNH2DRD2DRD4DRD3
SCHEMBL4901084 0.82 KCNH2 (0.63) ALDH1A1KCNH2DRD2DRD4DRD3
SCHEMBL18045551 0.82 KCNH2 (0.82) ALDH1A1KCNH2DRD2DRD4DRD3
SCHEMBL4819048 0.81 ALDH1A1 (0.50) ALDH1A1KCNH2DRD2DRD4DRD3
SCHEMBL18869304 0.81 DRD2 (0.66) ALDH1A1KCNH2DRD2DRD4DRD3
SCHEMBL7558277 0.80 ALDH1A1 (0.60) ALDH1A1KCNH2DRD2DRD4DRD3
SCHEMBL6181967 0.79 KCNH2 (0.68) ALDH1A1KCNH2DRD2DRD4DRD3
Hydrochloric Acid SCHEMBL9737088 0.79 DRD2 (0.64) ALDH1A1KCNH2DRD2DRD4DRD3

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 27 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7504396-B2 Substituted heterocyclic compounds and methods of use AMGEN INC. (US) 2009-03-17 US disclosed
US-7442698-B2 Substituted heterocyclic compounds and methods of use AMGEN INC. (US) 2008-10-28 US disclosed
EP-1664053-B1 SUBSTITUTED HETEROCYCLIC COMPOUNDS AND METHODS OF USE AMGEN INC (US) 2007-01-24 EP disclosed
EP-1682531-A2 SUBSTITUTED HETEROCYCLIC COMPOUNDS AND METHODS OF USE AMGEN INC. (US) 2006-07-26 EP disclosed
EP-1664053-A1 SUBSTITUTED HETEROCYCLIC COMPOUNDS AND METHODS OF USE Amgen Inc. (US) 2006-06-07 EP disclosed
EP-1654238-A1 2-AMINOPYRIMIDINE AND 2-AMINOPYRIDINE-4-CARBAMATES FOR USE IN THE TREATMENT OF AUTOIMMUNE DISEASES AMGEN INC. (US) 2006-05-10 EP 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
EP-1507530-B1 DIAMINOTHIAZOLES AND USE THEREOF AS CDK4 INHIBITORS HOFFMANN LA ROCHE (CH) 2005-11-02 EP disclosed
US-20050209221-A1 Substituted heterocyclic compounds and methods of use AMGEN INC. 2005-09-22 US disclosed
US-20050107374-A1 Substituted heterocyclic compounds and methods of use AMGEN INC. 2005-05-19 US disclosed
US-6818663-B2 AS INHIBITORS OF CYCLIN-DEPENDENT KINASE 4 (CDK4); ANTIPROLIFERATIVE AGENTS; FOR THERAPY OF CANCER, TUMORS HOFFMANN-LA ROCHES 2004-11-16 US disclosed
US-20040006058-A1 DIAMINOTHIAZOLES CHU XIN-JIE (US) 2004-01-08 US disclosed
WO-2003097048-A1 DIAMINOTHIAZOLES F. HOFFMANN-LA ROCHE AG (CH) 2003-11-27 WO disclosed
EP-0697407-B1 Pyrimidinedione derivatives and antiarrhythmic compositions containing same MITSUI TOATSU CHEMICALS (JP) 1997-06-25 EP disclosed
EP-0697407-A1 Pyrimidinedione derivatives and antiarrhythmic compositions containing same MITSUI TOATSU CHEMICALS, Inc. (JP) 1996-02-21 EP disclosed
US-4895840-A ANTIARRHYTHMIA AGENTS A. H. ROBINS COMPANY, INCORPORATED (US) 1990-01-23 US disclosed
EP-0295010-A1 Derivatives of alkylaminoalkyl ureas and cyanoguanidines A.H. ROBINS COMPANY, INCORPORATED (US) 1988-12-14 EP disclosed
EP-0066987-B1 N-(ARYLOXYALKYL)-N'-(AMINO-ALKYL) UREAS A.H. ROBINS COMPANY, INCORPORATED (US) 1986-08-27 EP disclosed
US-4558155-A N-(Aryloxyalkyl)-N'-(aminoalkyl)thioureas A. H. ROBINS COMPANY, INCORPORATED (US) 1985-12-10 US disclosed
US-4500529-A ANTIARRHYTHMIA AGENT A. H. ROBINS COMPANY, INCORPORATED (US) 1985-02-19 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 (3 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-20050107374-A1 Substituted heterocyclic compounds and methods of use ICOS, CD4, HLA-DRB1 ALDH1A1 1063/4885KCNH2 4398/4885DRD2 4675/4885
US-20040006058-A1 DIAMINOTHIAZOLES CDK4, CDK1, CDK2 ALDH1A1 1361/4885KCNH2 4150/4885DRD2 1976/4885
US-20050209221-A1 Substituted heterocyclic compounds and methods of use ICOS, CD4, HLA-DRB1 ALDH1A1 1306/4885KCNH2 4150/4885DRD2 4593/4885

“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.