SCHEMBL5458920

SCHEMBL5458920

Nc1nc(NCCc2ccccc2)nc(N)c1N=O

nearest known ligand 0.62

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
APP P05067 1/20 0.62
ADORA1 P30542 8/20 0.53
ADORA2A P29274 7/20 0.53
ADORA2B P29275 7/20 0.53
ADORA3 P0DMS8 4/20 0.53
KMT2A Q03164 1/20 0.51
TMIGD3 P0DMS9 3/20 0.50
CDK1 P06493 1/20 0.47
CCNB1 P14635 1/20 0.47
MGMT P16455 1/20 0.47
CCNA2 P20248 1/20 0.47
CDK2 P24941 1/20 0.47
CCNA1 P78396 1/20 0.47
HDAC1 Q13547 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
SCHEMBL5465696 0.86 APP (0.59) APPADORA1ADORA2AADORA2BADORA3
SCHEMBL8990589 0.82 APP (0.71) APPADORA1ADORA2AADORA2BADORA3
SCHEMBL8990659 0.82 ADORA3 (0.56) APPADORA1ADORA2AADORA2BADORA3
Hydrochloric Acid SCHEMBL5471522 0.81 APP (0.69) APPADORA1ADORA2AADORA2BADORA3
SCHEMBL22151175 0.78 APP (0.64) APPADORA1ADORA2AADORA2BADORA3
Sulfuric Acid SCHEMBL5463730 0.78 APP (0.61) APPADORA1ADORA2AADORA2BADORA3
SCHEMBL2451092 0.77 APP (0.64) APPADORA1ADORA2AADORA2BADORA3
SCHEMBL21055814 0.71 APP (0.68) APPADORA1ADORA2AADORA2BADORA3
SCHEMBL9792866 0.71 APP (0.57) APPADORA1ADORA2AADORA2BADORA3
SCHEMBL1938196 0.71 HTR7 (0.56) APPADORA1ADORA2AADORA2BADORA3

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
EP-1673092-B1 HETEROCYCLE-SUBSTITUTED PTERIDINE DERIVATIVES AND THEIR USE IN THERAPY 4 AZA IP NV (BE) 2007-08-15 EP disclosed
EP-1663244-B1 PTERIDINE DERIVATIVES FOR THE TREATMENT OF TNF-ALPHA-RELATED DISEASES. 4 AZA IP NV (BE) 2007-08-15 EP disclosed
US-20070032477-A1 Pteridine derivatives useful for making pharmaceutical compositions 4 AZA BIOSCIENCE NV (BE) 2007-02-08 US disclosed
US-20070004721-A1 Pteridine derivatives for the treatment of septic shock and tnf-a-related diseases 4 AZA BIOSCIENCE NV (BE) 2007-01-04 US disclosed
EP-1673092-A1 HETEROCYCLE-SUBSTITUTED PTERIDINE DERIVATIVES AND THEIR USE IN THERAPY 4 AZA Bioscience nv (BE) 2006-06-28 EP disclosed
EP-1663244-A2 PTERIDINE DERIVATIVES FOR THE TREATMENT OF SEPTIC SHOCK AND TNF-ALPHA-RELATED DISEASES. 4 AZA Bioscience nv (BE) 2006-06-07 EP disclosed
WO-2005039587-A1 HETEROCYCLE-SUBSTITUTED PTERIDINE DERIVATIVES AND THEIR USE IN THERAPY 4 AZA BIOSCIENCE NV (BE) 2005-05-06 WO disclosed
WO-2005025574-A2 PTERIDINE DERIVATIVES FOR THE TREATMENT OF SEPTIC SHOCK AND TNF-α-RELATED DISEASES. 4 AZA BIOSCIENCE NV (BE) 2005-03-24 WO disclosed
US-5500428-A Furyl-substituted purines and adenosine antagonists IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1996-03-19 US disclosed
US-5300509-A Adenosine antagonists for treating cardiovascular disorders, vasodilation IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1994-04-05 US disclosed
EP-0544445-A2 Furyl-substituted purines, oxazolopyrimidines and pteridines as adenosine antagonists ZENECA LIMITED (GB) 1993-06-02 EP 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-20070032477-A1 Pteridine derivatives useful for making pharmaceutical compositions TPMT, TYMS, TNF APP 760/4885ADORA1 663/4885ADORA2A 747/4885
US-20070004721-A1 Pteridine derivatives for the treatment of septic shock and tnf-a-related diseases TNF, TNFRSF1A, TLR4 APP 487/4885ADORA1 620/4885ADORA2A 643/4885

“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.