SCHEMBL4019954

SCHEMBL4019954

CCCc1ccc(CC(=O)OC(C)(C)C)cc1[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.44
TDP1 Q9NUW8 2/20 0.44
MTNR1A P48039 1/20 0.41
MTNR1B P49286 1/20 0.41
CYP1A2 P05177 2/20 0.39
MAPT P10636 4/20 0.39
PDK1 Q15118 1/20 0.39
CYP3A4 P08684 1/20 0.38
CYP2C19 P33261 1/20 0.38
LMNA P02545 3/20 0.38
MAPK1 P28482 3/20 0.38
L3MBTL1 Q9Y468 2/20 0.38
KMT2A Q03164 2/20 0.37
MEN1 O00255 1/20 0.37
APOBEC3A P31941 1/20 0.37
APOBEC3G Q9HC16 1/20 0.37
GAA P10253 1/20 0.37
NR1D1 P20393 3/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
PDGFRB P09619 1/20 0.36

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
SCHEMBL13950303 0.86 ALDH1A1 (0.46) ALDH1A1TDP1MTNR1AMTNR1BCYP1A2
SCHEMBL9558321 0.83 POLB (0.46) ALDH1A1MTNR1AMTNR1BMAPTCYP2C19
SCHEMBL20424463 0.83 MTNR1A (0.46) ALDH1A1MTNR1AMTNR1BCYP1A2MAPT
SCHEMBL15055958 0.81 MTNR1A (0.44) ALDH1A1MTNR1AMTNR1BMAPTLMNA
SCHEMBL13172182 0.79 ATM (0.44) ALDH1A1TDP1MTNR1AMTNR1BCYP1A2
SCHEMBL221788 0.78 MTNR1A (0.53) ALDH1A1TDP1MTNR1AMTNR1BCYP1A2
Butane SCHEMBL16413391 0.77 PDGFRB (0.53) ALDH1A1TDP1CYP1A2MAPTPDK1
SCHEMBL6761974 0.77 CYP1A2 (0.62) ALDH1A1TDP1CYP1A2MAPTLMNA
SCHEMBL13696768 0.77 TSHR (0.46) ALDH1A1MTNR1AMTNR1BCYP1A2MAPT
SCHEMBL12107909 0.77 PDK1 (0.43) ALDH1A1TDP1CYP1A2PDK1CYP3A4

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 4322/4885TDP1 641/4885MTNR1A 2775/4885

“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.