SCHEMBL4014549

SCHEMBL4014549

COC(=O)Oc1cc([N+](=O)[O-])ccc1C

nearest known ligand 0.54

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.51
TSHR P16473 2/20 0.51
TDP1 Q9NUW8 2/20 0.51
HTT P42858 3/20 0.51
PKM P14618 1/20 0.51
SMN1; SMN2 Q16637 4/20 0.48
EPHX1 P07099 1/20 0.48
GAA P10253 1/20 0.48
CYP3A4 P08684 1/20 0.47
MAPT P10636 2/20 0.47
KMT2A Q03164 1/20 0.47
ATM Q13315 1/20 0.46
LMNA P02545 1/20 0.46

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
SCHEMBL11205466 0.84 HTT (0.66) ALDH1A1TSHRTDP1HTTPKM
SCHEMBL1469841 0.84 ALDH1A1 (0.55) ALDH1A1TSHRTDP1HTTPKM
SCHEMBL28216207 0.83 ACHE (0.56) ALDH1A1TSHRTDP1HTTSMN1; SMN2
SCHEMBL26419703 0.81 GAA (0.46) ALDH1A1TSHRTDP1HTTPKM
SCHEMBL17366570 0.81 HTT (0.48) ALDH1A1TDP1HTTPKMSMN1; SMN2
SCHEMBL265440 0.80 HTT (0.68) ALDH1A1TSHRTDP1HTTPKM
SCHEMBL28008821 0.80 TBXA2R (0.50) ALDH1A1TSHRTDP1HTTPKM
SCHEMBL23712392 0.79 HTT (0.44) ALDH1A1TSHRTDP1HTTPKM
SCHEMBL28376956 0.79 ALDH1A1 (0.49) ALDH1A1TSHRTDP1HTTPKM
SCHEMBL3135662 0.79 ALDH1A1 (0.56) ALDH1A1TSHRTDP1HTTPKM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090270418-A1 PYRAZOLE PYRAZINE AMINE COMPOUNDS AS KINASE INHIBITORS, COMPOSITIONS THEREOF AND METHODS OF TREATMENT THEREWITH SIGNAL PHARMACEUTICALS, LLC 2009-10-29 US disclosed
WO-2009089042-A1 PYRAZOLE PYRAZINE AMINE COMPOUNDS AS KINASE INHIBITORS, COMPOSITIONS THEREOF AND METHODS OF TREATMENT THEREWITH SIGNAL PHARMACEUTICALS, LLC (US) 2009-07-16 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 (1 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-20090270418-A1 PYRAZOLE PYRAZINE AMINE COMPOUNDS AS KINASE INHIBITORS, COMPOSITIONS THEREOF AND METHODS OF TREATMENT THEREWITH MAP3K1, MAP3K15, MAP3K5 ALDH1A1 4322/4885TSHR 2947/4885TDP1 641/4885

“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.