SCHEMBL517496

SCHEMBL517496

COc1cc(P2(=O)CCC(C(=O)O)CC2)ccc1[N+](=O)[O-]

nearest known ligand 0.41

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.41
LMNA P02545 2/20 0.41
TDP1 Q9NUW8 2/20 0.41
SIRT6 Q8N6T7 1/20 0.40
MAPT P10636 3/20 0.39
NPSR1 Q6W5P4 2/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
TTR P02766 1/20 0.37
KDM4E B2RXH2 1/20 0.37
PKM P14618 1/20 0.36
HTT P42858 1/20 0.36
POLB P06746 1/20 0.36
APEX1 P27695 1/20 0.36
MEN1 O00255 1/20 0.36
KMT2A Q03164 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
SCHEMBL30184525 0.82 ALDH1A1 (0.52) ALDH1A1LMNATDP1SIRT6MAPT
SCHEMBL30184632 0.82 ALDH1A1 (0.44) ALDH1A1LMNATDP1SIRT6MAPT
SCHEMBL517902 0.82 ALDH1A1 (0.37) ALDH1A1LMNATDP1SIRT6MAPT
SCHEMBL11916217 0.81 ALDH1A1 (0.51) ALDH1A1LMNATDP1SIRT6MAPT
SCHEMBL22233801 0.80 ALDH1A1 (0.48) ALDH1A1LMNATDP1SIRT6MAPT
SCHEMBL30184550 0.79 ALDH1A1 (0.46) ALDH1A1LMNATDP1SIRT6MAPT
SCHEMBL10182159 0.79 DRD2 (0.41) ALDH1A1LMNATDP1SIRT6MAPT
SCHEMBL15601104 0.78 SIRT6 (0.59) ALDH1A1LMNATDP1SIRT6MAPT
SCHEMBL11900502 0.75 ALDH1A1 (0.51) ALDH1A1LMNATDP1SIRT6MAPT
SCHEMBL520828 0.75 ALDH1A1 (0.68) ALDH1A1LMNATDP1SIRT6MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2601186-A2 4-(1H-INDOL-3-YL)-PYRIMIDINES AS ALK INHIBITORS AstraZeneca AB (SE) 2013-06-12 EP disclosed
US-8461170-B2 Chemical compounds ASTRAZENECA AB (SE) 2013-06-11 US disclosed
US-8461170-B2 Chemical compounds ASTRAZENECA AB (SE) 2013-06-11 US disclosed
US-8461170-B2 Chemical compounds ASTRAZENECA AB (SE) 2013-06-11 US disclosed
WO-2012017239-A2 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2012-02-09 WO disclosed
WO-2012017239-A2 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2012-02-09 WO disclosed
US-20120028924-A1 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2012-02-02 US disclosed
US-20120028924-A1 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2012-02-02 US disclosed
US-20120028924-A1 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2012-02-02 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 (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-20120028924-A1 CHEMICAL COMPOUNDS ALK, BRAF, ABL1 ALDH1A1 214/4885LMNA 1889/4885TDP1 1289/4885

“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.