SCHEMBL3797941

SCHEMBL3797941

Nc1nc2ccccc2n1CCCO

nearest known ligand 0.81

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 1/20 0.81
TLR8 Q9NR97 3/20 0.71
POLB P06746 1/20 0.66
NUDT1 P36639 1/20 0.64
BACE1 P56817 1/20 0.64
HTT P42858 2/20 0.60
CYP1A2 P05177 1/20 0.60
CYP2D6 P10635 1/20 0.60
NOD1 Q9Y239 4/20 0.53
CXCL8 P10145 2/20 0.53
TNF P01375 2/20 0.53
NOD2 Q9HC29 2/20 0.53
SOS1 Q07889 1/20 0.53
KMT2A Q03164 3/20 0.52
TP53 P04637 1/20 0.52
MEN1 O00255 1/20 0.49

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
SCHEMBL22844184 0.95 CXCR4 (0.84) CXCR4TLR8POLBNUDT1BACE1
SCHEMBL22844179 0.94 CXCR4 (0.81) CXCR4TLR8POLBNUDT1BACE1
SCHEMBL22844258 0.94 CXCR4 (0.81) CXCR4TLR8POLBNUDT1BACE1
SCHEMBL7164854 0.90 CXCR4 (0.93) CXCR4TLR8POLBHTTCYP1A2
SCHEMBL6196399 0.90 CXCR4 (1.00) CXCR4TLR8POLBHTTCYP1A2
SCHEMBL14447553 0.88 CXCR4 (0.96) CXCR4TLR8POLBHTTCYP1A2
SCHEMBL6197634 0.88 CXCR4 (0.96) CXCR4TLR8POLBHTTCYP1A2
SCHEMBL6199065 0.86 CXCR4 (0.85) CXCR4TLR8POLBHTTCYP1A2
SCHEMBL2343059 0.83 TLR8 (1.00) CXCR4TLR8POLBHTTCYP1A2
SCHEMBL1170110 0.82 TLR8 (1.00) CXCR4TLR8POLBHTTCYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180298026-A1 Pyrazolo[1,5a]Pyrimidine Derivatives as IRAK4 Modulators HOFFMANN-LA ROCHE INC. 2018-10-18 US disclosed
US-10023589-B2 Pyrazolo[1,5a]pyrimidine derivatives as IRAK4 modulators HOFFMANN-LA ROCHE INC. (US) 2018-07-17 US disclosed
EP-3252054-A1 PYRAZOLO[1,5A]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS F. Hoffmann-La Roche AG (CH) 2017-12-06 EP disclosed
EP-2593457-B1 PYRAZOLO[1,5A]PYRIMIDINE AND THIENO[3,2B]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS HOFFMANN LA ROCHE (CH) 2017-08-23 EP disclosed
US-20160207936-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS HOFFMANN-LA ROCHE INC. 2016-07-21 US disclosed
WO-2016077541-A1 NOVEL ANTI-INFECTIVE COMPOUNDS AND METHODS USING SAME THE TRUSTEES OF THE UNIVERSITY OF PENNSYLVANIA (US) 2016-05-19 WO disclosed
WO-2016077541-A1 NOVEL ANTI-INFECTIVE COMPOUNDS AND METHODS USING SAME THE TRUSTEES OF THE UNIVERSITY OF PENNSYLVANIA (US) 2016-05-19 WO disclosed
US-9255110-B2 Pyrazolo[1,5a]pyrimidine derivatives as IRAK4 modulators ROCHE PALO ALTO LLC (US) 2016-02-09 US disclosed
US-20140303149-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS HOFFMANN-LA ROCHE INC. (US) 2014-10-09 US disclosed
WO-2010126922-A1 BENZIMIDAZOLECARBOXAMIDES AS INHIBITORS OF FAK GLAXOSMITHKLINE LLC (US) 2010-11-04 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 (4 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-20160207936-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS IRAK4, IRAK1, IRAK2 CXCR4 252/4885TLR8 45/4885POLB 1848/4885
US-20140303149-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS IRAK4, IRAK1, IRAK2 CXCR4 252/4885TLR8 45/4885POLB 1848/4885
US-10023589-B2 Pyrazolo[1,5a]pyrimidine derivatives as IRAK4 modulators IRAK4, IRAK1, IRAK2 CXCR4 252/4885TLR8 45/4885POLB 1848/4885
US-20180298026-A1 Pyrazolo[1,5a]Pyrimidine Derivatives as IRAK4 Modulators IRAK4, IRAK1, IRAK2 CXCR4 252/4885TLR8 45/4885POLB 1848/4885

“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.