SCHEMBL3728013

SCHEMBL3728013

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

nearest known ligand 0.46

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 9/20 0.46
MAPT P10636 6/20 0.46
GAA P10253 3/20 0.46
MAPK1 P28482 2/20 0.46
KDM4E B2RXH2 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
HTT P42858 1/20 0.43
PKM P14618 1/20 0.41
MEN1 O00255 4/20 0.41
KMT2A Q03164 4/20 0.41
LMNA P02545 3/20 0.41
THRB P10828 1/20 0.41
POLB P06746 1/20 0.40
ALOX5 P09917 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
FBP1 P09467 1/20 0.39

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
SCHEMBL3725881 0.80 ALDH1A1 (0.41) ALDH1A1MAPTGAAHTTMEN1
SCHEMBL3719830 0.80 ALDH1A1 (0.50) ALDH1A1MAPTGAAMAPK1KDM4E
SCHEMBL15540104 0.79 ALDH1A1 (0.50) ALDH1A1MAPTGAAMAPK1KDM4E
SCHEMBL221788 0.79 MTNR1A (0.53) ALDH1A1MAPTGAAMEN1KMT2A
SCHEMBL4314450 0.78 SMN1; SMN2 (0.53) ALDH1A1MAPTGAAMAPK1HTT
SCHEMBL18740461 0.78 ALDH1A1 (0.40) ALDH1A1MAPTGAAMAPK1KDM4E
SCHEMBL7242742 0.78 MAPT (0.53) ALDH1A1MAPTMAPK1KDM4EHTT
SCHEMBL20718866 0.77 ALDH1A1 (0.56) ALDH1A1MAPTGAAMAPK1KDM4E
SCHEMBL4535542 0.77 ALDH1A1 (0.52) ALDH1A1MAPTGAAMAPK1KDM4E
SCHEMBL29588009 0.77 ALDH1A1 (0.52) ALDH1A1MAPTGAAMAPK1KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2435436-B1 PYRIMIDINE INHIBITORS OF KINASE ACTIVITY ABBVIE INC (US) 2014-07-30 EP disclosed
EP-2435435-B1 PYRIMIDINE INHIBITORS OF KINASE ACTIVITY ABBVIE INC (US) 2014-01-29 EP disclosed
US-8536180-B2 Pyrimidine inhibitors of kinase activity ABBVIE INC. (US) 2013-09-17 US disclosed
US-8354422-B2 Pyrimidine inhibitors of kinase activity ABBOTT LABORATORIES INC. (US) 2013-01-15 US disclosed
WO-2010138576-A1 PYRIMIDINE INHIBITORS OF KINASE ACTIVITY ABBOTT LABORATORIES (US) 2010-12-02 WO disclosed
WO-2010138575-A1 PYRIMIDINE INHIBITORS OF KINASE ACTIVITY ABBOTT LABORATORIES (US) 2010-12-02 WO disclosed
US-20100305118-A1 PYRIMIDINE INHIBITORS OF KINASE ACTIVITY ABBOTT LABORATORIES (US) 2010-12-02 US disclosed
US-20100305126-A1 Pyrimidine Inhibitors of Kinase Activity ABBOTT LABORATORIES (US) 2010-12-02 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 (2 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-20100305126-A1 Pyrimidine Inhibitors of Kinase Activity IGF1R, CDK2, TK1 ALDH1A1 1481/4885MAPT 3012/4885GAA 2513/4885
US-20100305118-A1 PYRIMIDINE INHIBITORS OF KINASE ACTIVITY IGF1R, TK1, CDK2 ALDH1A1 982/4885MAPT 2822/4885GAA 2232/4885

“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.