SCHEMBL4052354

SCHEMBL4052354

Nc1nc(-c2cccs2)c2[nH]nnc2n1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DHFR P00374 1/20 0.52
ADORA2A P29274 5/20 0.49
ADORA1 P30542 4/20 0.45
ADORA2B P29275 3/20 0.44
CYP1A2 P05177 2/20 0.42
CYP3A4 P08684 2/20 0.42
CYP2C9 P11712 2/20 0.42
CYP2C19 P33261 2/20 0.42
MEN1 O00255 4/20 0.42
KMT2A Q03164 4/20 0.42
ALDH1A1 P00352 6/20 0.40
KDM4E B2RXH2 4/20 0.40
MAPT P10636 3/20 0.40
HPGD P15428 2/20 0.40
NPC1 O15118 2/20 0.40
RAB9A P51151 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
ADORA3 P0DMS8 2/20 0.39
CDK5 Q00535 1/20 0.39

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
SCHEMBL540122 0.77 MGMT (0.58) DHFRADORA2AADORA1ADORA2BCYP1A2
SCHEMBL13707366 0.77 ADORA2A (0.49) DHFRADORA2AADORA1ADORA2BCYP1A2
SCHEMBL31561489 0.69 PDPK1 (0.45) ADORA2A
SCHEMBL4047491 0.69 ADORA2A (0.33) ADORA2AADORA1
SCHEMBL16266000 0.69 MGMT (0.52) DHFRADORA2AADORA1CYP1A2CYP3A4
SCHEMBL20392667 0.68 ADORA2A (0.53) DHFRADORA2AADORA1ADORA2BCYP1A2
SCHEMBL10456321 0.68 DHFR (0.85) DHFRADORA2AADORA1ADORA2BCYP1A2
SCHEMBL978698 0.67 DHFR (0.56) DHFRADORA2AADORA1ADORA2BCYP1A2
SCHEMBL6711249 0.66 KDM4E (0.44) DHFRADORA2AADORA1ADORA2BCYP1A2
SCHEMBL28397217 0.66 ADORA2A (0.50) ADORA2AMEN1KMT2AALDH1A1KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1392312-B1 TRIAZOLO 4,5-d PYRIMIDINE DERIVATIVES AND THEIR USE AS PURINERGIC RECEPTOR ANTAGONISTS VERNALIS RES LTD (GB) 2009-03-04 EP claimed
US-7141575-B2 Triazolo[4,5-d]pyrimidine derivatives and their use as purinergic receptor antagonists VERNALIS RESEARCH LTD. (GB) 2006-11-28 US claimed
US-20040097526-A1 Triazolo[4,5-d]pyrimidine derivatives and their use as purinergic receptor antagonists VERNALIS DEVELOPMENT LIMITED (GB) 2004-05-20 US claimed
US-7589097-B2 Triazol[4,5-d] pyramidine derivatives and their use as purinergic receptor antagonists VERNALIS RESEARCH LIMITED (GB) 2009-09-15 US disclosed
EP-1392312-B1 TRIAZOLO 4,5-d PYRIMIDINE DERIVATIVES AND THEIR USE AS PURINERGIC RECEPTOR ANTAGONISTS VERNALIS RES LTD (GB) 2009-03-04 EP disclosed
US-20080234296-A1 Triazolo[4,5-d] pyramidine derivatives and their use as purinergic receptor antagonists VERNALIS RESEARCH LIMITED 2008-09-25 US disclosed
US-7405219-B2 Triazolo [4,5-d] pyrimidine derivatives and their use as purinergic receptor antagonists VERNALIS RESEARCH LIMITED (GB) 2008-07-29 US disclosed
US-20070049607-A1 Triazolo [4,5-d] pyrimidine derivatives and their use as purinergic receptor antagonists VERNALIS RESEARCH LIMITED 2007-03-01 US disclosed
US-7141575-B2 Triazolo[4,5-d]pyrimidine derivatives and their use as purinergic receptor antagonists VERNALIS RESEARCH LTD. (GB) 2006-11-28 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-20080234296-A1 Triazolo[4,5-d] pyramidine derivatives and their use as purinergic receptor antagonists CHRNA5, ADORA2A, CHRNA4 DHFR 916/4885ADORA2A 2/4885ADORA1 10/4885
US-20070049607-A1 Triazolo [4,5-d] pyrimidine derivatives and their use as purinergic receptor antagonists CHRNA5, ADORA2A, CHRNA4 DHFR 659/4885ADORA2A 2/4885ADORA1 12/4885
US-20040097526-A1 Triazolo[4,5-d]pyrimidine derivatives and their use as purinergic receptor antagonists CHRNA5, CHRNA4, CNR1 DHFR 854/4885ADORA2A 7/4885ADORA1 19/4885

“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.