SCHEMBL358680

SCHEMBL358680

COc1cc(C(=O)Nc2ccccc2)ccc1[N+](=O)[O-]

nearest known ligand 0.81

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.81
CYP3A4 P08684 1/20 0.81
TSHR P16473 1/20 0.81
TDP1 Q9NUW8 1/20 0.81
KMT2A Q03164 11/20 0.74
MEN1 O00255 10/20 0.74
GAA P10253 1/20 0.64
POLB P06746 2/20 0.62
MAPT P10636 5/20 0.61
LMNA P02545 1/20 0.60
ABCB1 P08183 2/20 0.60
SMN1; SMN2 Q16637 2/20 0.58
NPC1 O15118 1/20 0.58
MAPK1 P28482 1/20 0.58
HTT P42858 1/20 0.58
RAB9A P51151 1/20 0.58

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
SCHEMBL19034437 0.90 ALDH1A1 (1.00) ALDH1A1CYP3A4TSHRTDP1KMT2A
SCHEMBL8711180 0.88 ALOX5 (0.64) ALDH1A1CYP3A4TSHRTDP1KMT2A
SCHEMBL18027779 0.88 ALDH1A1 (0.64) ALDH1A1CYP3A4TSHRTDP1KMT2A
SCHEMBL18993399 0.87 ALDH1A1 (0.62) ALDH1A1CYP3A4TSHRTDP1KMT2A
SCHEMBL9337489 0.87 MEN1 (0.64) ALDH1A1CYP3A4TSHRTDP1KMT2A
SCHEMBL9497852 0.86 ALDH1A1 (0.75) ALDH1A1CYP3A4TSHRTDP1KMT2A
SCHEMBL18010133 0.84 ALDH1A1 (0.59) ALDH1A1CYP3A4TSHRTDP1KMT2A
SCHEMBL28456010 0.84 ALDH1A1 (0.58) ALDH1A1CYP3A4TSHRTDP1KMT2A
SCHEMBL7376491 0.84 ABCB1 (0.59) ALDH1A1CYP3A4TSHRTDP1KMT2A
SCHEMBL8303947 0.83 ALDH1A1 (0.71) ALDH1A1CYP3A4TSHRTDP1KMT2A

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
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
EP-2593457-A1 PYRAZOLO [1, 5A]PYRIMIDINE AND THIENO [3, 2B]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS F.HOFFMANN-LA ROCHE AG (CH) 2013-05-22 EP disclosed
US-20120015962-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS ARORA NIDHI (US) 2012-01-19 US disclosed
WO-2012007375-A1 PYRAZOLO [1, 5A] PYRIMIDINE AND THIENO [3, 2B] PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS F. HOFFMANN-LA ROCHE AG (CH) 2012-01-19 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 (5 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 ALDH1A1 2519/4885CYP3A4 2599/4885TSHR 2294/4885
US-20140303149-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS IRAK4, IRAK1, IRAK2 ALDH1A1 2519/4885CYP3A4 2599/4885TSHR 2294/4885
US-10023589-B2 Pyrazolo[1,5a]pyrimidine derivatives as IRAK4 modulators IRAK4, IRAK1, IRAK2 ALDH1A1 2519/4885CYP3A4 2599/4885TSHR 2294/4885
US-20120015962-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS IRAK4, IRAK1, IRAK2 ALDH1A1 2519/4885CYP3A4 2599/4885TSHR 2294/4885
US-20180298026-A1 Pyrazolo[1,5a]Pyrimidine Derivatives as IRAK4 Modulators IRAK4, IRAK1, IRAK2 ALDH1A1 2519/4885CYP3A4 2599/4885TSHR 2294/4885

“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.