SCHEMBL8089043

SCHEMBL8089043

COc1cc(C)c(C)cc1[N+](=O)[O-]

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.52
TDP1 Q9NUW8 3/20 0.52
MAPT P10636 3/20 0.50
KDM4E B2RXH2 1/20 0.50
CYP3A4 P08684 1/20 0.50
ALOX15 P16050 1/20 0.50
PRKDC P78527 1/20 0.50
HSD17B10 Q99714 1/20 0.50
LMNA P02545 3/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
L3MBTL1 Q9Y468 1/20 0.46
CYP1A2 P05177 1/20 0.46
MAPK1 P28482 1/20 0.45
TUBB4A P04350 1/20 0.45
TUBB P07437 1/20 0.45
TUBA3C P0DPH7 1/20 0.45
TUBA1B P68363 1/20 0.45
TUBA4A P68366 1/20 0.45
TUBB4B P68371 1/20 0.45
TUBB3 Q13509 1/20 0.45

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
SCHEMBL2944676 0.90 ALDH1A1 (0.50) ALDH1A1TDP1MAPTKDM4ECYP3A4
SCHEMBL6370714 0.90 ALDH1A1 (0.50) ALDH1A1TDP1MAPTKDM4ECYP3A4
SCHEMBL2955974 0.90 ALDH1A1 (0.53) ALDH1A1TDP1MAPTKDM4ECYP3A4
SCHEMBL29738113 0.90 ALDH1A1 (0.50) ALDH1A1TDP1MAPTKDM4ECYP3A4
SCHEMBL10778338 0.87 ALDH1A1 (0.62) ALDH1A1TDP1MAPTKDM4ECYP3A4
SCHEMBL2911207 0.86 ALDH1A1 (0.50) ALDH1A1TDP1MAPTKDM4ECYP3A4
SCHEMBL31077653 0.86 ALDH1A1 (0.50) ALDH1A1TDP1MAPTKDM4ECYP3A4
Trifluoroacetic Acid SCHEMBL6959531 0.85 LMNA (0.44) ALDH1A1TDP1MAPTKDM4ECYP3A4
SCHEMBL19927661 0.85 ALDH1A1 (0.46) ALDH1A1TDP1MAPTKDM4ECYP3A4
SCHEMBL517401 0.85 HTT (0.50) ALDH1A1TDP1MAPTKDM4ECYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10023589-B2 Pyrazolo[1,5a]pyrimidine derivatives as IRAK4 modulators HOFFMANN-LA ROCHE INC. (US) 2018-07-17 US disclosed
EP-2785709-B1 AMINOPYRIMIDINE DERIVATIVES AS LRRK2 MODULATORS GENENTECH INC (US) 2017-05-10 EP disclosed
EP-3121173-A1 AMINOPYRIMIDINE DERIVATIVES AS LRRK2 MODULATORS F. Hoffmann-La Roche AG (CH) 2017-01-25 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
US-20120015962-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS ARORA NIDHI (US) 2012-01-19 US disclosed
EP-1404650-B1 CARBOXAMIDE-SUBSTITUTED PHENYLUREA DERIVATIVES AND METHOD FOR PRODUCTION THEREOF AS MEDICAMENTS SANOFI AVENTIS DEUTSCHLAND (DE) 2008-02-13 EP disclosed
CN-1152015-C Piperazine devivatives and process for preparation thereof ������ҩ��ʽ���� 2004-06-02 CN disclosed
US-6028195-A AN ANTITUMOR AGENT WITH VERY LOW TOXICITIES SAMJIN PHARMACEUTICAL CO., LTD. (KR) 2000-02-22 US disclosed
CN-1196724-A Novel piperazine derivative and process for producing the same SAMJIN PHARM CO LTD (KR) 1998-10-21 CN 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 ALDH1A1 2519/4885TDP1 178/4885MAPT 1941/4885
US-20140303149-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS IRAK4, IRAK1, IRAK2 ALDH1A1 2519/4885TDP1 178/4885MAPT 1941/4885
US-10023589-B2 Pyrazolo[1,5a]pyrimidine derivatives as IRAK4 modulators IRAK4, IRAK1, IRAK2 ALDH1A1 2519/4885TDP1 178/4885MAPT 1941/4885
US-20120015962-A1 PYRAZOLO[1,5a]PYRIMIDINE DERIVATIVES AS IRAK4 MODULATORS IRAK4, IRAK1, IRAK2 ALDH1A1 2519/4885TDP1 178/4885MAPT 1941/4885

“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.