SCHEMBL573797

SCHEMBL573797

O=C(O)C(C(=O)O)c1ncc(C(F)(F)F)cc1[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 6/20 0.44
ALDH1A1 P00352 5/20 0.44
CYP3A4 P08684 2/20 0.44
HPGD P15428 2/20 0.44
ALOX15 P16050 1/20 0.44
TSHR P16473 1/20 0.44
HIF1A Q16665 1/20 0.44
TXNRD1 Q16881 1/20 0.44
TXNRD3 Q86VQ6 1/20 0.44
TXNRD2 Q9NNW7 1/20 0.44
TDP1 Q9NUW8 1/20 0.44
MAPK1 P28482 1/20 0.43
RAB9A P51151 3/20 0.41
POLB P06746 2/20 0.40
CYP2C19 P33261 2/20 0.40
CYP2C9 P11712 1/20 0.40
LMNA P02545 1/20 0.40
HTT P42858 1/20 0.40
FGFR4 P22455 1/20 0.40
KDM4E B2RXH2 1/20 0.40

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
SCHEMBL573796 1.00 MAPT (0.44) MAPTALDH1A1CYP3A4HPGDALOX15
SCHEMBL574019 0.84 MAPK1 (0.64) MAPTALDH1A1CYP3A4HPGDALOX15
SCHEMBL8657646 0.80 ALDH1A1 (0.47) MAPTALDH1A1HPGDMAPK1RAB9A
SCHEMBL16321375 0.78 ALDH1A1 (0.38) MAPTALDH1A1CYP3A4HPGDTSHR
SCHEMBL29060193 0.78 ALDH1A1 (0.47) MAPTALDH1A1CYP3A4HPGDALOX15
SCHEMBL1222954 0.78 ALDH1A1 (0.38) MAPTALDH1A1HPGDCYP2C19LMNA
SCHEMBL30365191 0.78 ALDH1A1 (0.47) MAPTALDH1A1CYP3A4HPGDALOX15
SCHEMBL1222953 0.78 ALDH1A1 (0.38) MAPTALDH1A1HPGDCYP2C19LMNA
SCHEMBL3774595 0.76 MAPK1 (0.69) ALDH1A1CYP3A4HPGDMAPK1POLB
SCHEMBL573358 0.75 ALDH1A1 (0.51) MAPTALDH1A1CYP3A4HPGDALOX15

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8143293-B2 disease caused by c-Abl kinase, c-Kit kinase, oncogenic forms, aberrant fusion proteins and polymorphs; 1-(3-t-butylisoxazol-5-yl)-3-(2-fluoro-4-(2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yloxy)phenyl)urea DECIPHERA PHARMACEUTICALS, LLC (US) 2012-03-27 US disclosed
WO-2012019015-A2 METHODS AND COMPOSITIONS FOR THE TREATMENT OF MYELOPROLIFERATIVE DISEASES AND OTHER PROLIFERATIVE DISEASES DECIPHERA PHARMACEUTICALS, LLC (US) 2012-02-09 WO disclosed
US-20110189167-A1 Methods and Compositions for the Treatment of Myeloproliferative Diseases and other Proliferative Diseases DECIPHERA PHARMACEUTICALS, LLC 2011-08-04 US disclosed
US-20080261965-A1 KINASE INHIBITORS USEFUL FOR THE TREATMENT OF MYLEOPROLIFIC DISEASES AND OTHER PROLIFERATIVE DISEASES DECIPHERA PHARMACEUTICALS, LLC (US) 2008-10-23 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-20110189167-A1 Methods and Compositions for the Treatment of Myeloproliferative Diseases and other Proliferative Diseases MCL1, NRAS, ABL1 MAPT 3875/4885ALDH1A1 3395/4885CYP3A4 4531/4885
US-20080261965-A1 KINASE INHIBITORS USEFUL FOR THE TREATMENT OF MYLEOPROLIFIC DISEASES AND OTHER PROLIFERATIVE DISEASES KIT, PRKACA, BRAF MAPT 2853/4885ALDH1A1 2292/4885CYP3A4 3802/4885

“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.