SCHEMBL4044685

SCHEMBL4044685

CC(C)c1cc(CBr)ccc1[N+](=O)[O-]

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
PDK1 Q15118 1/20 0.40
TSHR P16473 2/20 0.38
CYP3A4 P08684 1/20 0.38
MAPT P10636 3/20 0.36
CYP1A2 P05177 3/20 0.36
ALDH1A1 P00352 3/20 0.36
CYP2C9 P11712 2/20 0.36
CYP2C19 P33261 2/20 0.36
LMNA P02545 1/20 0.36
POLB P06746 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
ALOX15 P16050 1/20 0.35
ALOX12 P18054 1/20 0.35
VCAM1 P19320 1/20 0.35
CYP2D6 P10635 1/20 0.34
CASR P41180 1/20 0.33
MAPK1 P28482 1/20 0.33
GAA P10253 1/20 0.33
HPGD P15428 1/20 0.33

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
SCHEMBL3898485 0.87 POLB (0.38) PDK1TSHRCYP3A4MAPTCYP1A2
SCHEMBL27705588 0.84 PTGS1 (0.37) PDK1TSHRCYP1A2ALDH1A1POLB
SCHEMBL27705591 0.84 CYP3A4 (0.34) PDK1TSHRCYP3A4MAPTCYP1A2
SCHEMBL26979837 0.82 TSHR (0.40) TSHRCYP3A4MAPTALDH1A1LMNA
SCHEMBL1117240 0.78 TSHR (0.50) TSHRCYP3A4MAPTCYP1A2ALDH1A1
SCHEMBL13881046 0.78 PDK1 (0.41) PDK1MAPTALDH1A1LMNAPOLB
SCHEMBL508871 0.77 MAPT (0.51) TSHRCYP3A4MAPTCYP1A2ALDH1A1
SCHEMBL28149366 0.77 PDK1 (0.36) PDK1TSHRCYP3A4MAPTCYP1A2
SCHEMBL4052059 0.76 TSHR (0.40) PDK1TSHRCYP3A4MAPTCYP1A2
SCHEMBL3649190 0.75 CYP19A1 (0.46) TSHRCYP3A4MAPTALDH1A1POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-101691370-A Triazolo[4,5-d] pyrimidine derivatives and their use as purinergic receptor antagonists VERNALIS RES LTD 2010-04-07 CN disclosed
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
CN-101214248-A Triazolo[4,5-d] pyrimidine derivatives and their application as purinergic receptor antagonists VERNALIS RES LTD (GB) 2008-07-09 CN 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
US-20040097526-A1 Triazolo[4,5-d]pyrimidine derivatives and their use as purinergic receptor antagonists VERNALIS DEVELOPMENT LIMITED (GB) 2004-05-20 US disclosed
CN-1496262-A Triazolo [4, 5-d ] pyrimidine derivatives and their use as purinergic receptor antagonists О 2004-05-12 CN disclosed
EP-1392312-A1 TRIAZOLO 4,5-d] PYRIMIDINE DERIVATIVES AND THEIR USE AS PURINERGIC RECEPTOR ANTAGONISTS VERNALIS RESEARCH LIMITED (GB) 2004-03-03 EP disclosed
WO-2002055083-A1 TRIAZOLO[4,5-d] PYRIMIDINE DERIVATIVES AND THEIR USE AS PURINERGIC RECEPTOR ANTAGONISTS VERNALIS RESEARCH LIMITED (GB) 2002-07-18 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 (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 PDK1 1791/4885TSHR 219/4885CYP3A4 801/4885
US-20070049607-A1 Triazolo [4,5-d] pyrimidine derivatives and their use as purinergic receptor antagonists CHRNA5, ADORA2A, CHRNA4 PDK1 2288/4885TSHR 185/4885CYP3A4 676/4885
US-20040097526-A1 Triazolo[4,5-d]pyrimidine derivatives and their use as purinergic receptor antagonists CHRNA5, CHRNA4, CNR1 PDK1 3057/4885TSHR 244/4885CYP3A4 651/4885

“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.