SCHEMBL404513

SCHEMBL404513

CN(c1cccnc1)c1ccn2ncc(C(=O)NC3CCCCC3)c2n1

nearest known ligand 0.51

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
NTRK1 P04629 9/20 0.51
TGFBR1 P36897 4/20 0.49
ALDH1A1 P00352 2/20 0.46
KDM4E B2RXH2 2/20 0.46
POLB P06746 1/20 0.46
IRAK4 Q9NWZ3 1/20 0.44
JAK2 O60674 5/20 0.44
JAK1 P23458 1/20 0.44
TYK2 P29597 1/20 0.44
JAK3 P52333 1/20 0.44
HPGD P15428 1/20 0.43
HSD17B10 Q99714 1/20 0.43

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
SCHEMBL401948 1.00 NTRK1 (0.51) NTRK1TGFBR1ALDH1A1KDM4EPOLB
SCHEMBL401999 1.00 NTRK1 (0.51) NTRK1TGFBR1ALDH1A1KDM4EPOLB
SCHEMBL401721 0.99 NTRK1 (0.51) NTRK1TGFBR1ALDH1A1KDM4EPOLB
SCHEMBL405971 0.97 NTRK1 (0.51) NTRK1TGFBR1KDM4EJAK2JAK1
SCHEMBL404760 0.95 NTRK1 (0.55) NTRK1TGFBR1KDM4EJAK2JAK1
SCHEMBL401839 0.94 NTRK1 (0.48) NTRK1TGFBR1ALDH1A1KDM4EPOLB
SCHEMBL406811 0.92 NTRK1 (0.61) NTRK1TGFBR1JAK2JAK1TYK2
SCHEMBL404943 0.92 NTRK1 (0.52) NTRK1TGFBR1KDM4EJAK2JAK1
SCHEMBL406711 0.91 NTRK1 (0.49) NTRK1TGFBR1KDM4EIRAK4JAK2
SCHEMBL405507 0.90 NTRK1 (0.46) NTRK1TGFBR1JAK2JAK1TYK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160244456-A1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS GENENTECH, INC. (US) 2016-08-25 US disclosed
EP-2962566-A1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS Genentech, Inc. (US) 2016-01-06 EP disclosed
EP-2348860-B1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS GENENTECH INC (US) 2015-05-27 EP disclosed
US-20140107099-A1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS GENENTECH, INC. (US) 2014-04-17 US disclosed
US-8637526-B2 Pyrazolopyrimidine JAK inhibitor compounds and methods GENENTECH, INC. (US) 2014-01-28 US disclosed
US-20120022043-A1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS GENENTECH, INC. (US) 2012-01-26 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-20120022043-A1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS JAK2, JAK1, JAK3 NTRK1 2693/4885TGFBR1 1184/4885ALDH1A1 1236/4885
US-20140107099-A1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS JAK2, JAK1, JAK3 NTRK1 2693/4885TGFBR1 1184/4885ALDH1A1 1236/4885
US-20160244456-A1 PYRAZOLOPYRIMIDINE JAK INHIBITOR COMPOUNDS AND METHODS JAK2, JAK1, JAK3 NTRK1 2693/4885TGFBR1 1184/4885ALDH1A1 1236/4885

“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.